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The id(s) for emsiles = CC[O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 73215
Use id=% instead of esmiles to print other entries.
mformula = C2H5O1
iupac = ethanol anion
PubChem = 702
PubChem LCSS = 702
cas = 64-17-5
kegg = C00469 D00068
synonyms = ethanol; ethyl alcohol; alcohol; 64-17-5; grain alcohol; Methylcarbinol; Ethyl hydroxide; Ethyl hydrate; Tecsol; EtOH; Algrain; Anhydrol; Denatured alcohol; Hydroxyethane; Alkohol; Jaysol S; Potato alcohol; Cologne Spirit; Absolute ethanol; Ethanol 200 proof; Molasses alcohol; Spirits of wine; etanol; Aethylalkohol; Denatured ethanol; Aethanol; Alcool ethylique; 1-Hydroxyethane; Fermentation alcohol; Alcohol, diluted; Tecsol C; Alcohols; Alcool etilico; Dehydrated ethanol; Etanolo; Jaysol; Etylowy alkohol; absolute alcohol; Ethanol solution; Alcohol, ethyl; Alcohol dehydrated; Alkoholu etylowego; Ethyl alcohol usp; Alcohol, anhydrous; Synasol; Ethyl alcohol anhydrous; Denatured alcohol CD-5; Denatured alcohol SD-1; Distilled spirits; Denatured alcohol CD-5a; Denatured alcohol SD-3a; Dehydrated alcohol; Denatured alcohol CD-10; Denatured alcohol SD-17; Denatured alcohol SD-28; Denatured alcohol SD-30; Denatured alcohol SD-13a; Denatured alcohol SD-23a; Denatured alcohol SD-39b; Denatured alcohol SD-39c; Denatured alcohol SD-40m; Ethylalcohol; Spirit; SD Alchol 23-hydrogen; Alcohol anhydrous; Alkohol [German]; Aethanol [German]; Etanolo [Italian]; Alcohol, dehydrated; Ethyl alcohol & water, 5%; Thanol; Ethanol, undenatured; Spirt; Alcare Hand Degermer; Ethyl alcohol & water, 10%; Ethyl alcohol & water, 20%; Ethyl alcohol & water, 30%; Ethyl alcohol & water, 40%; Ethyl alcohol & water, 50%; Ethyl alcohol & water, 60%; Ethyl alcohol & water, 70%; Ethyl alcohol & water, 80%; Ethyl alcohol & water, 95%; Ethyl alcohol & water, 96%; Ethyl alc; Ethylalcohol [Dutch]; Ethyl alcohol and water; NCI-C03134; Alcohol (ethyl alcohol); Alcohol [USP]; Ethicap; Hinetoless; Cologne spirits; Caswell No. 430; Reagent Alcohol; Infinity Pure; Aethylalkohol [German]; Desinfektol EL; Anhydrous alcohol; Ethyl alcohol in alcoholic beverages; FEMA No. 2419; FEMA Number 2419; Alcool etilico [Italian]; Etylowy alkohol [Polish]; Ethyl alcohol, undenatured; Alcool ethylique [French]; C2H5OH; Alkoholu etylowego [Polish]; HSDB 82; SDM No. 37; AI3-01706; CCRIS 945; Ethanol Vapor; SD alcohol 23-hydrogen; Alcohol denatured; Ru-Tuss Hydrocodone Liquid; Alcohol, denatured; Ethanol, denatured; Ethanol, Anhydrous; NSC 85228; Alcohol (USP); EPA Pesticide Chemical Code 001501; Absolute ethyl alcohol; UNII-3K9958V90M; Punctilious ethyl alcohol; Ethanol Absolute; Ethanol, anhydrous, denatured; CHEBI:16236; NSC-85228; 3K9958V90M; Ethanol, CDA 19; Ethanol, 200 Proof; Ethyl Alcohol Denatured; Ethylol; Alcohols, C1-3; Ethanol Anhydrous; Alcohol, Absolute; EOH; Ethanol [JAN]; Sekundasprit; alcohol etilico; spiritus vini; MFCD00003568; Anhydrous ethanol; Ethanol denatured; C2H6O; Lux; SY Fresh M; Esumiru WK 88; Ethanol (9CI); Ethanol, silent spirit; ALCOHOL DENAT.; Anhydrol PM 4085; Ethyl alcohol, anhydrous; Ethyl alcohol (Ethanol); Higher alcohol distillate; ALCOHOL 5% IN DEXTROSE 5%; EINECS 200-578-6; Cologne spirits (alcohol); SDA 3A; Alcoholum; Ethanolum; Ethylicum; silent spirit; diluted Alcohol; Ethanol in alcoholic beverages; Vodka; Alcohol,ethyl; Edible alcohol; Alcohol,sda; ethanol-; 100C.NPA; CDA 19; IMS 99; Sd alcohol; Ethanol, dimer; Alcohol,denatured; Alcohol (ethyl); Alcohol,dehydrated; undenatured Ethanol; AHD 2000; Ethanol, dehydrated; SDA 40-2; VANILLA Powder; EINECS 270-649-4; Eosin Y, Alcoholic; Alcohol 95%; Alcohol 190 proof; CDA 19-200; Ethyl Alcohol 40%; Ethyl Alcohol 70%; Ethyl Alcohol 75%; Ethyl Alcohol 80%; Ethyl Alcohol 90%; Ethyl alcohol, absolute; Ethanol, 99.8%; Ethanol, technical grade; Fatty Alcohol C8-10; Reagent Alcohol, 70%; Reagent Alcohol, 80%; Reagent Alcohol, 95%; CH3CH2OH; Dehydrated ethanol (TN); Ethyl Alcohol 47.5%; DSSTox_CID_584; Ethyl alcohol, dehydrated; Ethanol, standard for GC; Industrial Alcohol (IMS); bmse000297; CHEMBL545; EC 200-578-6; Ethanol, >=99.5%; Aerosol™ OT Solution; Anhydrous ethanol (JP17); Reagent Alcohol, for HPLC; Ethanol, analytical standard; DSSTox_RID_75674; SD 3A; DSSTox_GSID_20584; Ru-Tuss Liquid (Salt/Mix); Ethanol, USP, 99.5%; WLN: Q2; 68475-56-9; Ethanol, for residue analysis; Reagent Alcohol, ACS reagent; Alcohol determination--alcohol; Duplicating Fluid 100C.NPA; Ethanol, p.a., 99.8%; Reagent Alcohol, reagent grade; SDM No. 37 (Salt/Mix); GTPL2299; Alcohol dehydrated, >=85.0%; DTXSID4028331; DTXSID9020584; Ethanol, technical grade, 93%; Ethanol, technical grade, 99%; UNII-7528N5H79B; CHEBI:17246; Ethanol, 95.1-96.9%; poly(vinyl alcohol) macromolecule; Ru-Tuss Expectorant (Salt/Mix); Ethyl alcohol (6CI,7CI,8CI); Ethanol, technical grade, 93.8%; Ethanol, technical grade, 99.5%; Ethanol, >=99.5%, for HPLC; NSC85228; STR05604; Ethyl Alcohol 95% ACS/USP Grade; Tox21_202510; 6869AF; STL264245; Ethanol 2000 microg/mL in Methanol; Ethanol, 95.0%, (190 proof); Ethanol, p.a., ACS reagent, 96%; Ethanol, tested according to Ph.Eur.; Ethanol, USP, 70.0-72.0%; Ethanol, USP, 94.9-96.0%; AKOS009104571; Ethanol, Reagent (Denatured SDA 3A); 7528N5H79B; DB00898; Ethanol 10000 microg/mL in Methanol; Ethanol, absolute, >=99.8% (GC); Ethanol, UV HPLC spectroscopic, 95%; MCULE-8818474596; UN 1170; CAS-64-17-5; Ethanol, denatured, (UK IDA standard); Ethanol, SAJ first grade, >=99.5%; Ethyl Alcohol Absolute, ACS/USP Grade; Ethanol, JIS special grade, >=99.5%; Ethanol, p.a., ACS reagent, 95.0%; Ethanol, technical grade, 92.6-93.8; NCGC00091458-01; NCGC00091458-02; NCGC00260059-01; Reagent Alcohol, spectrophotometric grade; Ethanol, >50% in a non hazardous diluent; Ethanol, absolute, for HPLC, >=99.8%; Ethanol, anhydrous, denatured, HPLC Grade; Ethyl Alcohol 95% (Synthetic) FCC Grade; Ethanol, ACS reagent, 99.8, 200 proof; Ethanol, JIS first grade, 94.8-95.8%; Ethyl Alcohol Absolute (Organic) USP Grade; 113-EP0930075A1; 113-EP1441224A2; 113-EP2269610A2; 113-EP2269977A2; 113-EP2269978A2; 113-EP2269983A1; 113-EP2269984A1; 113-EP2269985A2; 113-EP2269986A1; 113-EP2269989A1; 113-EP2269990A1; 113-EP2269991A2; 113-EP2269994A1; 113-EP2269995A1; 113-EP2270000A1; 113-EP2270004A1; 113-EP2270005A1; 113-EP2270006A1; 113-EP2270008A1; 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139-EP2275413A1; 139-EP2275414A1; 139-EP2275419A2; 139-EP2275420A1; 139-EP2275421A1; 139-EP2275422A1; 139-EP2275423A1; 139-EP2275424A1; 139-EP2275425A1; 139-EP2275427A1; 139-EP2275469A1; 139-EP2277507A1; 139-EP2277565A2; 139-EP2277566A2; 139-EP2277567A1; 139-EP2277568A2; 139-EP2277569A2; 139-EP2277570A2; 139-EP2277848A1; 139-EP2277858A1; 139-EP2277861A1; 139-EP2277865A1; 139-EP2277866A1; 139-EP2277867A2; 139-EP2277868A1; 139-EP2277869A1; 139-EP2277870A1; 139-EP2277872A1; 139-EP2277874A1; 139-EP2277875A2; 139-EP2277876A1; 139-EP2277878A1; 139-EP2277879A1; 139-EP2277880A1; 139-EP2277881A1; 139-EP2277898A2; 139-EP2278637A1; 139-EP2279741A2; 139-EP2279750A1; 139-EP2279751A2; 139-EP2280000A1; 139-EP2280001A1; 139-EP2280003A2; 139-EP2280004A1; 139-EP2280005A1; 139-EP2280006A1; 139-EP2280007A1; 139-EP2280008A2; 139-EP2280010A2; 139-EP2280011A1; 139-EP2280012A2; 139-EP2280013A1; 139-EP2280014A2; 139-EP2280020A1; 139-EP2280021A1; 139-EP2281563A1; 139-EP2281810A1; 139-EP2281812A1; 139-EP2281813A1; 139-EP2281815A1; 139-EP2281817A1; 139-EP2281818A1; 139-EP2281819A1; 139-EP2281820A2; 139-EP2281821A1; 139-EP2281822A1; 139-EP2281823A2; 139-EP2281824A1; 139-EP2281861A2; 139-EP2281899A2; 139-EP2283811A1; 139-EP2283898A1; 139-EP2284146A2; 139-EP2284147A2; 139-EP2284149A1; 139-EP2284150A2; 139-EP2284151A2; 139-EP2284152A2; 139-EP2284153A2; 139-EP2284154A1; 139-EP2284155A2; 139-EP2284156A2; 139-EP2284157A1; 139-EP2284158A1; 139-EP2284159A1; 139-EP2284160A1; 139-EP2284161A1; 139-EP2284164A2; 139-EP2284165A1; 139-EP2284166A1; 139-EP2284167A2; 139-EP2284168A2; 139-EP2284169A1; 139-EP2284170A1; 139-EP2284171A1; 139-EP2284172A1; 139-EP2284174A1; 139-EP2284178A2; 139-EP2284179A2; 139-EP2284920A1; 139-EP2286795A1; 139-EP2286811A1; 139-EP2286812A1; 139-EP2286915A2; 139-EP2287140A2; 139-EP2287141A1; 139-EP2287147A2; 139-EP2287148A2; 139-EP2287150A2; 139-EP2287152A2; 139-EP2287153A1; 139-EP2287154A1; 139-EP2287155A1; 139-EP2287156A1; 139-EP2287158A1; 139-EP2287159A1; 139-EP2287160A1; 139-EP2287161A1; 139-EP2287162A1; 139-EP2287163A1; 139-EP2287164A1; 139-EP2287165A2; 139-EP2287166A2; 139-EP2287167A1; 139-EP2287168A2; 139-EP2287940A1; 139-EP2289483A1; 139-EP2289509A2; 139-EP2289510A1; 139-EP2289868A1; 139-EP2289871A1; 139-EP2289876A1; 139-EP2289877A1; 139-EP2289879A1; 139-EP2289881A1; 139-EP2289882A1; 139-EP2289883A1; 139-EP2289884A1; 139-EP2289885A1; 139-EP2289887A2; 139-EP2289888A2; 139-EP2289890A1; 139-EP2289892A1; 139-EP2289893A1; 139-EP2289894A2; 139-EP2289896A1; 139-EP2289897A1; 139-EP2289965A1; 139-EP2292088A1; 139-EP2292227A2; 139-EP2292228A1; 139-EP2292233A2; 139-EP2292234A1; 139-EP2292280A1; 139-EP2292586A2; 139-EP2292589A1; 139-EP2292590A2; 139-EP2292592A1; 139-EP2292593A2; 139-EP2292596A2; 139-EP2292597A1; 139-EP2292601A1; 139-EP2292602A1; 139-EP2292603A1; 139-EP2292606A1; 139-EP2292607A2; 139-EP2292608A1; 139-EP2292609A1; 139-EP2292610A1; 139-EP2292612A2; 139-EP2292613A1; 139-EP2292614A1; 139-EP2292615A1; 139-EP2292616A1; 139-EP2292617A1; 139-EP2292618A1; 139-EP2292619A1; 139-EP2292620A2; 139-EP2292621A1; 139-EP2292622A1; 139-EP2292625A1; 139-EP2292628A2; 139-EP2292629A1; 139-EP2292630A1; 139-EP2293650A1; 139-EP2295053A1; 139-EP2295055A2; 139-EP2295061A1; 139-EP2295399A2; 139-EP2295406A1; 139-EP2295407A1; 139-EP2295408A1; 139-EP2295409A1; 139-EP2295410A1; 139-EP2295411A1; 139-EP2295412A1; 139-EP2295413A1; 139-EP2295414A1; 139-EP2295415A1; 139-EP2295416A2; 139-EP2295417A1; 139-EP2295418A1; 139-EP2295419A2; 139-EP2295420A1; 139-EP2295421A1; 139-EP2295422A2; 139-EP2295423A1; 139-EP2295424A1; 139-EP2295425A1; 139-EP2295426A1; 139-EP2295427A1; 139-EP2295428A2; 139-EP2295429A1; 139-EP2295430A2; 139-EP2295431A2; 139-EP2295432A1; 139-EP2295433A2; 139-EP2295434A2; 139-EP2295435A1; 139-EP2295436A1; 139-EP2295437A1; 139-EP2295438A1; 139-EP2295439A1; 139-EP2295550A2; 139-EP2298305A1; 139-EP2298312A1; 139-EP2298313A1; 139-EP2298728A1; 139-EP2298729A1; 139-EP2298731A1; 139-EP2298732A1; 139-EP2298734A2; 139-EP2298735A1; 139-EP2298736A1; 139-EP2298737A1; 139-EP2298738A1; 139-EP2298739A1; 139-EP2298740A1; 139-EP2298741A1; 139-EP2298742A1; 139-EP2298743A1; 139-EP2298744A2; 139-EP2298745A1; 139-EP2298746A1; 139-EP2298747A1; 139-EP2298748A2; 139-EP2298749A1; 139-EP2298750A1; 139-EP2298751A2; 139-EP2298752A1; 139-EP2298753A1; 139-EP2298754A1; 139-EP2298755A1; 139-EP2298756A1; 139-EP2298757A2; 139-EP2298758A1; 139-EP2298759A1; 139-EP2298760A1; 139-EP2298761A1; 139-EP2298763A1; 139-EP2298764A1; 139-EP2298765A1; 139-EP2298766A1; 139-EP2298767A1; 139-EP2298768A1; 139-EP2298769A1; 139-EP2298770A1; 139-EP2298771A2; 139-EP2298772A1; 139-EP2298773A1; 139-EP2298774A1; 139-EP2298775A1; 139-EP2298776A1; 139-EP2298778A1; 139-EP2298779A1; 139-EP2298783A1; 139-EP2298828A1; 139-EP2299509A1; 139-EP2299510A1; 139-EP2301533A1; 139-EP2301534A1; 139-EP2301536A1; 139-EP2301538A1; 139-EP2301540A1; 139-EP2301544A1; 139-EP2301627A1; 139-EP2301909A1; 139-EP2301911A1; 139-EP2301912A2; 139-EP2301913A1; 139-EP2301914A1; 139-EP2301916A2; 139-EP2301919A1; 139-EP2301920A1; 139-EP2301921A1; 139-EP2301922A1; 139-EP2301923A1; 139-EP2301925A1; 139-EP2301928A1; 139-EP2301929A1; 139-EP2301931A1; 139-EP2301933A1; 139-EP2301934A1; 139-EP2301935A1; 139-EP2301936A1; 139-EP2301937A1; 139-EP2301938A1; 139-EP2301939A1; 139-EP2301940A1; 139-EP2301941A1; 139-EP2301983A1; 139-EP2302003A1; 139-EP2305033A1; 139-EP2305219A1; 139-EP2305243A1; 139-EP2305250A1; 139-EP2305254A1; 139-EP2305257A1; 139-EP2305260A1; 139-EP2305625A1; 139-EP2305627A1; 139-EP2305629A1; 139-EP2305633A1; 139-EP2305637A2; 139-EP2305640A2; 139-EP2305641A1; 139-EP2305642A2; 139-EP2305643A1; 139-EP2305644A1; 139-EP2305647A1; 139-EP2305648A1; 139-EP2305649A1; 139-EP2305651A1; 139-EP2305652A2; 139-EP2305654A1; 139-EP2305655A2; 139-EP2305657A2; 139-EP2305658A1; 139-EP2305659A1; 139-EP2305660A1; 139-EP2305662A1; 139-EP2305663A1; 139-EP2305664A1; 139-EP2305666A1; 139-EP2305667A2; 139-EP2305668A1; 139-EP2305669A1; 139-EP2305671A1; 139-EP2305672A1; 139-EP2305673A1; 139-EP2305674A1; 139-EP2305675A1; 139-EP2305676A1; 139-EP2305677A1; 139-EP2305678A1; 139-EP2305679A1; 139-EP2305680A2; 139-EP2305681A1; 139-EP2305682A1; 139-EP2305683A1; 139-EP2305684A1; 139-EP2305685A1; 139-EP2305686A1; 139-EP2305687A1; 139-EP2305688A1; 139-EP2305695A2; 139-EP2305696A2; 139-EP2305697A2; 139-EP2305698A2; 139-EP2305769A2; 139-EP2305808A1; 139-EP2305825A1; 139-EP2308471A1; 139-EP2308479A2; 139-EP2308492A1; 139-EP2308509A1; 139-EP2308510A1; 139-EP2308562A2; 139-EP2308812A2; 139-EP2308828A2; 139-EP2308832A1; 139-EP2308833A2; 139-EP2308838A1; 139-EP2308839A1; 139-EP2308840A1; 139-EP2308841A2; 139-EP2308842A1; 139-EP2308848A1; 139-EP2308849A1; 139-EP2308850A1; 139-EP2308851A1; 139-EP2308852A1; 139-EP2308853A1; 139-EP2308854A1; 139-EP2308855A1; 139-EP2308857A1; 139-EP2308858A1; 139-EP2308861A1; 139-EP2308863A1; 139-EP2308864A1; 139-EP2308865A1; 139-EP2308866A1; 139-EP2308867A2; 139-EP2308868A1; 139-EP2308869A1; 139-EP2308870A2; 139-EP2308871A1; 139-EP2308872A1; 139-EP2308873A1; 139-EP2308874A1; 139-EP2308875A1; 139-EP2308876A1; 139-EP2308877A1; 139-EP2308878A2; 139-EP2308879A1; 139-EP2308880A1; 139-EP2308882A1; 139-EP2308883A1; 139-EP2308926A1; 139-EP2309505A1; 139-EP2309564A1; 139-EP2309584A1; 139-EP2311451A1; 139-EP2311453A1; 139-EP2311455A1; 139-EP2311464A1; 139-EP2311494A1; 139-EP2311796A1; 139-EP2311797A1; 139-EP2311798A1; 139-EP2311799A1; 139-EP2311801A1; 139-EP2311802A1; 139-EP2311803A1; 139-EP2311805A1; 139-EP2311806A2; 139-EP2311807A1; 139-EP2311808A1; 139-EP2311810A1; 139-EP2311811A1; 139-EP2311812A1; 139-EP2311814A1; 139-EP2311815A1; 139-EP2311816A1; 139-EP2311817A1; 139-EP2311818A1; 139-EP2311820A1; 139-EP2311821A1; 139-EP2311822A1; 139-EP2311823A1; 139-EP2311824A1; 139-EP2311825A1; 139-EP2311826A2; 139-EP2311827A1; 139-EP2311828A1; 139-EP2311829A1; 139-EP2311830A1; 139-EP2311831A1; 139-EP2311832A1; 139-EP2311833A1; 139-EP2311834A1; 139-EP2311835A1; 139-EP2311836A1; 139-EP2311837A1; 139-EP2311838A1; 139-EP2311839A1; 139-EP2311840A1; 139-EP2311842A2; 139-EP2311850A1; 139-EP2314295A1; 139-EP2314298A1; 139-EP2314558A1; 139-EP2314571A2; 139-EP2314575A1; 139-EP2314576A1; 139-EP2314577A1; 139-EP2314578A1; 139-EP2314579A1; 139-EP2314581A1; 139-EP2314582A1; 139-EP2314583A1; 139-EP2314584A1; 139-EP2314585A1; 139-EP2314586A1; 139-EP2314587A1; 139-EP2314588A1; 139-EP2314589A1; 139-EP2314590A1; 139-EP2314591A1; 139-EP2314593A1; 139-EP2315303A1; 139-EP2315502A1; 139-EP2316450A1; 139-EP2316452A1; 139-EP2316457A1; 139-EP2316458A1; 139-EP2316459A1; 139-EP2316470A2; 139-EP2316825A1; 139-EP2316826A1; 139-EP2316827A1; 139-EP2316828A1; 139-EP2316829A1; 139-EP2316830A2; 139-EP2316831A1; 139-EP2316832A1; 139-EP2316833A1; 139-EP2316835A1; 139-EP2316836A1; 139-EP2316837A1; 139-EP2316905A1; 139-EP2316906A2; 139-EP2316937A1; 139-EP2371797A1; 139-EP2371798A1; 139-EP2371800A1; 139-EP2371806A1; 139-EP2371807A1; 139-EP2371810A1; 139-EP2371811A2; 139-EP2371813A1; 139-EP2371814A1; 139-EP2371823A1; 139-EP2371831A1; 139-EP2372017A1; 139-EP2372804A1; 139-EP2374454A1; 139-EP2374538A1; 139-EP2374780A1; 139-EP2374781A1; 139-EP2374783A1; 139-EP2374788A1; 139-EP2374790A1; 139-EP2374791A1; 139-EP2374792A1; 139-EP2374895A1; 139-EP2377510A1; 139-EP2377841A1; 139-EP2377845A1; 139-EP2377847A1; 139-EP2378585A1; 139-EP2380568A1; 139-EP2380872A1; 139-EP2380873A1; 139-EP2380874A2; E1510; Ethanol solution, EP, BP, 69.5-70.4%; Ethanol, denatured, Spectrophotometric Grade; Ethanol, JIS special grade, 94.8-95.8%; FT-0625729; FT-0625731; FT-0625732; FT-0668048; Ethanol, >=99.5%, SAJ super special grade; PM-6193-200; Reagent Alcohol, anhydrous, <=0.003% water; Reagent Alcohol, anhydrous, <=0.005% water; 1037-EP2269996A1; 1037-EP2270002A1; 1037-EP2270006A1; 1037-EP2272848A1; 1037-EP2274983A1; 1037-EP2275411A2; 1037-EP2277565A2; 1037-EP2277566A2; 1037-EP2277567A1; 1037-EP2277568A2; 1037-EP2277569A2; 1037-EP2277570A2; 1037-EP2277862A2; 1037-EP2277866A1; 1037-EP2277867A2; 1037-EP2280003A2; 1037-EP2280008A2; 1037-EP2280010A2; 1037-EP2281563A1; 1037-EP2284160A1; 1037-EP2284169A1; 1037-EP2284172A1; 1037-EP2287152A2; 1037-EP2287160A1; 1037-EP2287161A1; 1037-EP2287162A1; 1037-EP2289868A1; 1037-EP2289893A1; 1037-EP2292227A2; 1037-EP2292280A1; 1037-EP2295055A2; 1037-EP2295402A2; 1037-EP2295408A1; 1037-EP2295410A1; 1037-EP2295416A2; 1037-EP2295437A1; 1037-EP2295439A1; 1037-EP2298734A2; 1037-EP2298735A1; 1037-EP2298748A2; 1037-EP2298770A1; 1037-EP2298775A1; 1037-EP2301939A1; 1037-EP2302382A2; 1037-EP2302383A2; 1037-EP2305243A1; 1037-EP2305254A1; 1037-EP2305679A1; 1037-EP2305684A1; 1037-EP2305689A1; 1037-EP2308479A2; 1037-EP2308861A1; 1037-EP2308872A1; 1037-EP2308873A1; 1037-EP2308875A1; 1037-EP2311453A1; 1037-EP2311809A1; 1037-EP2311814A1; 1037-EP2311821A1; 1037-EP2311824A1; 1037-EP2311831A1; 1037-EP2311832A1; 1037-EP2311833A1; 1037-EP2311837A1; 1037-EP2311840A1; 1037-EP2311842A2; 1037-EP2314584A1; 1037-EP2316459A1; 1037-EP2316470A2; 1037-EP2316829A1; 1037-EP2316831A1; 1037-EP2316832A1; 1037-EP2316833A1; 1037-EP2316834A1; 1037-EP2316835A1; 1037-EP2316836A1; 1037-EP2374454A1; 4260-EP2269977A2; 4260-EP2269988A2; 4260-EP2269996A1; 4260-EP2270000A1; 4260-EP2270001A1; 4260-EP2270002A1; 4260-EP2270003A1; 4260-EP2270006A1; 4260-EP2270008A1; 4260-EP2270010A1; 4260-EP2270011A1; 4260-EP2270012A1; 4260-EP2270013A1; 4260-EP2270015A1; 4260-EP2270018A1; 4260-EP2272510A1; 4260-EP2272825A2; 4260-EP2272826A1; 4260-EP2272839A1; 4260-EP2272840A1; 4260-EP2272848A1; 4260-EP2275102A1; 4260-EP2275412A1; 4260-EP2275413A1; 4260-EP2277848A1; 4260-EP2277867A2; 4260-EP2277874A1; 4260-EP2277875A2; 4260-EP2277877A1; 4260-EP2279741A2; 4260-EP2280003A2; 4260-EP2280006A1; 4260-EP2280008A2; 4260-EP2280010A2; 4260-EP2281563A1; 4260-EP2281812A1; 4260-EP2281813A1; 4260-EP2281819A1; 4260-EP2281822A1; 4260-EP2281861A2; 4260-EP2284157A1; 4260-EP2284174A1; 4260-EP2286811A1; 4260-EP2287156A1; 4260-EP2287159A1; 4260-EP2287165A2; 4260-EP2287166A2; 4260-EP2287167A1; 4260-EP2289509A2; 4260-EP2289881A1; 4260-EP2289883A1; 4260-EP2289893A1; 4260-EP2289894A2; 4260-EP2292589A1; 4260-EP2292593A2; 4260-EP2292612A2; 4260-EP2292617A1; 4260-EP2292620A2; 4260-EP2292628A2; 4260-EP2295055A2; 4260-EP2295401A2; 4260-EP2295402A2; 4260-EP2295409A1; 4260-EP2295411A1; 4260-EP2295412A1; 4260-EP2295413A1; 4260-EP2295416A2; 4260-EP2295417A1; 4260-EP2295426A1; 4260-EP2295427A1; 4260-EP2295428A2; 4260-EP2295429A1; 4260-EP2295432A1; 4260-EP2295433A2; 4260-EP2295435A1; 4260-EP2295437A1; 4260-EP2295441A2; 4260-EP2295503A1; 4260-EP2298312A1; 4260-EP2298734A2; 4260-EP2298735A1; 4260-EP2298743A1; 4260-EP2298744A2; 4260-EP2298748A2; 4260-EP2298750A1; 4260-EP2298761A1; 4260-EP2298762A2; 4260-EP2298770A1; 4260-EP2298775A1; 4260-EP2298776A1; 4260-EP2298780A1; 4260-EP2301536A1; 4260-EP2301538A1; 4260-EP2301544A1; 4260-EP2301627A1; 4260-EP2301923A1; 4260-EP2301928A1; 4260-EP2301930A1; 4260-EP2301934A1; 4260-EP2301939A1; 4260-EP2305250A1; 4260-EP2305644A1; 4260-EP2305648A1; 4260-EP2305652A2; 4260-EP2305660A1; 4260-EP2305671A1; 4260-EP2305676A1; 4260-EP2305681A1; 4260-EP2305682A1; 4260-EP2305684A1; 4260-EP2305687A1; 4260-EP2305689A1; 4260-EP2305695A2; 4260-EP2305696A2; 4260-EP2305697A2; 4260-EP2305698A2; 4260-EP2305769A2; 4260-EP2305808A1; 4260-EP2308833A2; 4260-EP2308840A1; 4260-EP2308841A2; 4260-EP2308844A2; 4260-EP2308845A2; 4260-EP2308846A2; 4260-EP2308848A1; 4260-EP2308849A1; 4260-EP2308850A1; 4260-EP2308851A1; 4260-EP2308852A1; 4260-EP2308861A1; 4260-EP2308867A2; 4260-EP2308870A2; 4260-EP2308872A1; 4260-EP2308873A1; 4260-EP2308875A1; 4260-EP2308876A1; 4260-EP2308879A1; 4260-EP2311453A1; 4260-EP2311455A1; 4260-EP2311802A1; 4260-EP2311803A1; 4260-EP2311806A2; 4260-EP2311807A1; 4260-EP2311808A1; 4260-EP2311821A1; 4260-EP2311824A1; 4260-EP2311825A1; 4260-EP2311826A2; 4260-EP2311829A1; 4260-EP2311830A1; 4260-EP2311831A1; 4260-EP2311838A1; 4260-EP2311840A1; 4260-EP2311842A2; 4260-EP2314295A1; 4260-EP2314576A1; 4260-EP2314586A1; 4260-EP2314593A1; 4260-EP2315502A1; 4260-EP2316452A1; 4260-EP2316824A1; 4260-EP2316827A1; 4260-EP2316829A1; 4260-EP2316831A1; 4260-EP2316835A1; 4260-EP2316836A1; 4260-EP2316905A1; 4260-EP2316906A2; 4260-EP2371813A1; 4260-EP2374454A1; 4260-EP2374790A1; 4260-EP2377845A1; 4260-EP2377849A2; 4260-EP2380874A2; C00469; D00068; Ethanol, >=99.5%, suitable for fluorescence; Ethanol, Alcohol Reagent, anhydrous, denatured; Ethyl Alcohol 95% (Grain Derived) FCC Grade; Ethyl Alcohol 95% (Synthetic) ACS/USP Grade; 28147-EP2277868A1; 28147-EP2277869A1; 28147-EP2277870A1; 28147-EP2295422A2; 28147-EP2298305A1; 28147-EP2298769A1; 28147-EP2308852A1; 28147-EP2308878A2; 28147-EP2313400A1; 28147-EP2371823A1; 48516-EP2311824A1; 48516-EP2311828A1; 48516-EP2380568A1; Ethanol, >10 - 24% in a non hazardous diluent; Ethanol, >24 - 50% in a non hazardous diluent; Ethyl Alcohol Absolute (Synthetic) ACS/USP Grade; SR-01000944357; Ethanol, puriss. p.a., absolute, >=99.8% (GC); SR-01000944357-1; Ethanol, denatured (5 % IPA, 5 % n-propylacetate); Reagent Alcohol, used for histology tissue preparation; Ethanol, anhydrous, denatured, Spectrophotometric Grade; Ethyl alcohol, Pure, 190 proof, for molecular biology; Ethyl alcohol, Pure, 200 proof, anhydrous, >=99.5%; Ethyl alcohol, Pure, 200 proof, for molecular biology; Ethanol, absolute, >=99.8% (GC), sales not in Germany; Ethyl Alcohol Absolute (Dehydrated) USP, BP/EP, JP Grade; Ethyl alcohol, Pure, 200 proof, ACS reagent, >=99.5%; Reagent Alcohol, 70%, used for histology tissue preparation; Reagent Alcohol, 80%, used for histology tissue preparation; 1E37B0D2-6209-4B03-A57D-500F3223C2DA; Alcohol, United States Pharmacopeia (USP) Reference Standard; Ethanol, >=99.5%, suitable for absorption spectrum analysis; Ethanol-water solutions, NIST(R) SRM(R) 1828b, six levels; Ethyl alcohol, Pure, 200 proof, HPLC/spectrophotometric grade; Reagent Alcohol, 95%, Used for histology tissue preparation; Ethanol solution, NIST(R) SRM(R) 2897a, nominal mass fraction 2%; Ethanol solution, NIST(R) SRM(R) 2898a, nominal mass fraction 6%; Ethanol solution, NIST(R) SRM(R) 2899a, nominal 25% by mass; Ethanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.9%; Ethanol, suitable for 300 per JIS, >=99.5%, for residue analysis; Ethyl alcohol, Pure, 190 proof, meets USP testing specifications; Ethyl alcohol, Pure, 200 proof, anhydrous, ZerO2(TM), >=99.5%; Ethyl alcohol, Pure, 200 proof, meets USP testing specifications; Specially Denatured Alcohol, 190 proof, SDA 23A, contains Acetone; Specially Denatured Alcohol, 190 proof, SDA 2B-3, contains Toluene; Specially Denatured Alcohol, 190 proof, SDA 30, contains Methanol; Specially Denatured Alcohol, 190 proof, SDA 3A, contains Methanol; Specially Denatured Alcohol, 200 proof, SDA 23A, contains Acetone; Specially Denatured Alcohol, 200 proof, SDA 2B-3, contains Toluene; Specially Denatured Alcohol, 200 proof, SDA 30, contains Methanol; Specially Denatured Alcohol, 200 proof, SDA 3A, contains Methanol; Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material; Dehydrated Alcohol, United States Pharmacopeia (USP) Reference Standard; Ethanol Fixative 80% v/v, suitable for fixing solution (blood films); Ethanol solution, certified reference material, 2000 mug/mL in methanol; Ethanol standards 10% (v/v), 10 % (v/v) in H2O, analytical standard; Ethanol, absolute, for gradient elution, sales not in Germany, >=99.9%; Ethanol, absolute, for HPLC, sales not in Germany1, >=99.8% (GC); Ethanol, absolute, semiconductor grade PURANAL(TM) (Honeywell 17826); Ethanol, suitable for 1000 per JIS, >=99.5%, for residue analysis; Ethanol-water solution, NIST(R) SRM(R) 2894, nominal mass fraction 0.1%; Ethanol-water solution, NIST(R) SRM(R) 2895, nominal mass fraction 0.2%; Ethanol-water solution, NIST(R) SRM(R) 2896, nominal mass fraction 0.3%; Ethanol-water solution, NIST(R) SRM(R) 2900, nominal 95.6% by mass; Ethyl Alcohol Absolute (Dehydrated, Synthetic) USP, BP/EP, JP Grade; Ethyl alcohol, Pure, 140 proof, Excise Tax-free, Permit for use required; Ethyl alcohol, Pure, 160 proof, Excise Tax-free, Permit for use required; Ethyl alcohol, Pure, 190 proof, ACS spectrophotometric grade, 95.0%; Specially Denatured Alcohol, 190 proof, SDA 2B-4, contains Heptanes; Specially Denatured Alcohol, 190 proof, SDA 2B-4, contains n-Heptane; Specially Denatured Alcohol, 190 proof, SDA 2B-5, contains n-Hexane; Specially Denatured Alcohol, 190 proof, SDA 35A, contains Ethyl acetate; Specially Denatured Alcohol, 190 proof, SDA 3C, contains Isopropanol; Specially Denatured Alcohol, 200 proof, SDA 2B-4, contains Heptanes; Specially Denatured Alcohol, 200 proof, SDA 2B-4, contains n-Heptane; Specially Denatured Alcohol, 200 proof, SDA 2B-5, contains n-Hexane; Specially Denatured Alcohol, 200 proof, SDA 35A, contains Ethyl acetate; Specially Denatured Alcohol, 200 proof, SDA 3C, contains Isopropanol; Alcohol Determination-Alcohol, United States Pharmacopeia (USP) Reference Standard; Dehydrated Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material; Ethanol Calibration Kit, ampule of 10 x 1.2 mL, certified reference material; Ethanol, absolute, reag. ISO, reag. Ph. Eur., >=99.8% (GC), liquid (clear, colorless); Ethanol, puriss. p.a., ACS reagent, absolute alcohol, without additive, A15 o1, >=99.8%; Ethanol, puriss. p.a., ACS reagent, prima fine spirit, without additive, F15 o1, ~96%; Ethanol, puriss., meets analytical specification of Ph.??Eur., BP, 96% (v/v); Ethanol, puriss., meets analytical specification of Ph.??Eur., BP, 96.0-97.2%; Ethanol-10, 10 mg/dL in H2O, pack of 10 x 1.2 mL ampules, certified reference material; Ethanol-150, 150 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-25, 25 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-300, 300 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-40, 40 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-50, 50 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-500, 500 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-80, 80 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-80, 80 mg/dL in H2O, ampule of 5 x 5 mL, certified reference material; Ethanol-water solution, NIST(R) SRM(R) 2891, nominal mass fraction 0.02%; Ethanol-water solution, NIST(R) SRM(R) 2892, nominal mass fraction 0.04%; Ethanol-water solution, NIST(R) SRM(R) 2893, nominal mass fraction 0.08%; Specially Denatured Alcohol, 190 proof, SDA 39C, contains Diethyl phthalate; Specially Denatured Alcohol, 200 proof, SDA 39C, contains Diethyl phthalate; 42845-45-4; Ethanol 70%, denatured with 1l MEK, 1l IPA, 1g Denatonium Benzoate per 100 liter of Ethanol; Ethanol, absolute, denaturated with 0.5-1.5 Vol.% 2-butanone and approx. 0.001% Bitrex (GC), >=98% (GC); Ethanol, absolute, semiconductor grade PURANAL(TM) (Honeywell 17833), sales not in Germany, >=99.8% (vol.); Ethanol, BioUltra, for molecular biology, >=99.8%, (absolute alcohol, without additive, A15 o1); Ethanol, puriss., over molecular sieve (H2O <=0.01%), absolute alcohol, without additive, A15 o1, >=99.8%; Ethanol, purum, absolute ethanol, denaturated with 1% cyclohexane, A15 CYCLO1, >=99.8% (based on denaturant-free substance); Ethanol, purum, absolute ethanol, denaturated with 2% 2-butanone, A15 MEK1, >=99.8% (based on denaturant-free substance); Ethanol, purum, absolute ethanol, denaturated with 4.8% isopropanol, A15 IPA1, >=99.8% (based on denaturant-free substance); Ethanol, purum, fine spirit, denaturated with 2% 2-butanone, F25 MEK1, ~96% (based on denaturant-free substance); Ethanol, purum, fine spirit, denaturated with 4.8% methanol, F25 METHYL1, ~96% (based on denaturant-free substance); Ethanol, purum, secunda spirit, denaturated with 2% 2-butanone and 0.5% 4-methyl-2-pentanone, S15, ~96% (based on denaturant-free substance); Ethanol-100 (10 ampules/kit), 100 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-100 (5 ampules/kit), 100 mg/dL in H2O, ampule of 5 x 5 mL, certified reference material; Ethanol-20 (10 ampules/kit), 20 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-20 (5 ampules/kit), 20 mg/dL in H2O, ampule of 5 x 5 mL, certified reference material; Ethanol-200 (10 ampules/kit), 200 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-200 (5 ampules/kit), 200 mg/dL in H2O, ampule of 5 x 5 mL, certified reference material; Ethanol-400 (10 ampules/kit), 400 mg/dL in H2O, ampule of 10 x 1.2 mL, certified reference material; Ethanol-400 (5 ampules/kit), 400 mg/dL in H2O, ampule of 5 x 5 mL, certified reference material; Ethyl alcohol, Pure, 140 proof, meets water USP testing specifications, Excise Tax-free, Permit for use required; Ethyl alcohol, Pure, 190 proof, ACS reagent, meets USP testing specifications, Excise Tax-free, Permit for use required; Ethyl alcohol, Pure, 200 proof, ACS reagent, meets USP testing specifications, Excise Tax-free, Permit for use required; Specially Denatured Alcohol, 190 proof, SDA 40 (40-2), contains 0.14 % (v/v) tert-Butyl alcohol and Brucine sulfate; Specially Denatured Alcohol, 190 proof, SDA 40B, contains tert-Butyl alcohol and denatonium benzoate; Specially Denatured Alcohol, 200 proof, SDA 40 (40-2), contains 0.14 % (v/v) tert-Butyl alcohol and Brucine sulfate; Specially Denatured Alcohol, 200 proof, SDA 40B, contains tert-Butyl alcohol and denatonium benzoate
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 73215
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-743716-2022-5-6-16:17:43 (download)
lumo-restricted.cube-743716-2022-5-6-16:17:43 (download)
mo_orbital_tifany-161124.out00-316993-2022-5-25-8:39:53 (download)
image_resset: api/image_reset/73215
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 412.000000 seconds (0 days 0 hours 6 minutes 52 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73215
iupac = ethanol anion
mformula = C2H5O1
inchi = InChI=1S/C2H5O/c1-2-3/h2H2,1H3
inchikey = VOLGAXAGEUPBDM-UHFFFAOYSA-N
esmiles = CC[O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -154.489930 Hartrees
enthalpy correct.= 0.068687 Hartrees
entropy = 62.584 cal/mol-K
solvation energy = -77.079 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.831 kcal/mol
Honig cavity dispersion = 4.856 kcal/mol
ASA solvent accesible surface area = 194.249 Angstrom2
ASA solvent accesible volume = 175.631 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 8
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.55882
2 Stretch C1 H4 1.10185
3 Stretch C1 H5 1.09447
4 Stretch C1 H6 1.09447
5 Stretch C2 O3 1.33342
6 Stretch C2 H7 1.13428
7 Stretch C2 H8 1.13428
8 Bend C2 C1 H4 111.89440
9 Bend C2 C1 H5 109.62317
10 Bend C2 C1 H6 109.62316
11 Bend H4 C1 H5 108.93275
12 Bend H4 C1 H6 108.93263
13 Bend H5 C1 H6 107.73850
14 Bend C1 C2 O3 114.27500
15 Bend C1 C2 H7 104.60544
16 Bend C1 C2 H8 104.60541
17 Bend O3 C2 H7 114.55479
18 Bend O3 C2 H8 114.55485
19 Bend H7 C2 H8 102.94155
20 Dihedral O3 C2 C1 H4 179.99998
21 Dihedral O3 C2 C1 H5 59.03405
22 Dihedral O3 C2 C1 H6 -59.03425
23 Dihedral H4 C1 C2 H7 53.94129
24 Dihedral H4 C1 C2 H8 -53.94128
25 Dihedral H5 C1 C2 H7 -67.02464
26 Dihedral H5 C1 C2 H8 -174.90721
27 Dihedral H6 C1 C2 H7 174.90706
28 Dihedral H6 C1 C2 H8 67.02449
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73215
iupac = ethanol anion
mformula = C2H5O1
InChI = InChI=1S/C2H5O/c1-2-3/h2H2,1H3
smiles = CC[O]
esmiles = CC[O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 66.14 eV
---- ----
----------
----------
---- ----
---- ----
-- -- -- -
---- ----
----------
--- -- ---
--- -- ---
-- -- -- -
--- -- ---
---- ----
----------
----------
----------
----------
---- ----
7 - - - -
----------
-- -- -- -
----------
---- ----
- - - - --
- - - - --
- - - - --
- - - - --
---------- LUMO= -0.11 eV
HOMO= -5.58 eV ++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++++++++++
-25.21 eV ++++++++++
spin eig occ ---------------------------- restricted -25.21 2.00 restricted -19.21 2.00 restricted -15.35 2.00 restricted -11.83 2.00 restricted -11.25 2.00 restricted -9.99 2.00 restricted -9.49 2.00 restricted -9.44 2.00 restricted -5.62 2.00 restricted -5.58 2.00 restricted -0.11 0.00 restricted 0.42 0.00 restricted 0.63 0.00 restricted 0.77 0.00 restricted 1.60 0.00 restricted 1.64 0.00 restricted 2.03 0.00 restricted 2.42 0.00 restricted 2.46 0.00 restricted 3.20 0.00 restricted 3.46 0.00 restricted 3.71 0.00 restricted 3.72 0.00 restricted 4.57 0.00 restricted 4.90 0.00 restricted 5.15 0.00 restricted 5.78 0.00 restricted 6.26 0.00 restricted 6.79 0.00 restricted 7.09 0.00 restricted 7.18 0.00 restricted 7.89 0.00 restricted 8.19 0.00 restricted 9.88 0.00 restricted 11.59 0.00 restricted 11.86 0.00 restricted 12.32 0.00 restricted 12.45 0.00 restricted 14.38 0.00 restricted 15.17 0.00 restricted 15.18 0.00 restricted 15.34 0.00 restricted 15.50 0.00 restricted 15.73 0.00 restricted 16.39 0.00 restricted 16.51 0.00 restricted 17.24 0.00 restricted 18.12 0.00 restricted 18.94 0.00 restricted 22.03 0.00 restricted 23.69 0.00 restricted 24.91 0.00 restricted 26.50 0.00 restricted 27.15 0.00 restricted 28.09 0.00 restricted 28.30 0.00 restricted 29.35 0.00 restricted 29.81 0.00 restricted 30.93 0.00 restricted 31.39 0.00 restricted 31.65 0.00 restricted 31.85 0.00 restricted 32.35 0.00 restricted 32.58 0.00 restricted 34.87 0.00 restricted 35.35 0.00 restricted 35.38 0.00 restricted 36.26 0.00 restricted 37.89 0.00 restricted 39.00 0.00 restricted 39.57 0.00 restricted 39.89 0.00 restricted 40.19 0.00 restricted 40.32 0.00 restricted 41.30 0.00 restricted 42.18 0.00 restricted 43.23 0.00 restricted 44.69 0.00 restricted 48.28 0.00 restricted 48.56 0.00 restricted 58.17 0.00 restricted 59.30 0.00 restricted 66.14 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 2 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.00 2.00 18.00 50.00 18.00 2.00 18.00 100.00 18.00 2.00 18.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 40.098 kcal/mol ( 0.063900) vibrational contribution to enthalpy correction = 40.733 kcal/mol ( 0.064912) vibrational contribution to Entropy = 3.132 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.064913 kcal/mol ( 40.733 kcal/mol)
- model vibrational DOS enthalpy correction = 0.064915 kcal/mol ( 40.735 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.134 cal/mol-k)
- model vibrational DOS Entropy = 0.000005 ( 3.136 cal/mol-k)
- original gas Energy = -154.489930 (-96943.894 kcal/mol)
- original gas Enthalpy = -154.421243 (-96900.792 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -154.421243 (-96900.792 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -154.421241 (-96900.791 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000100 ( 62.584 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.587 cal/mol-k,delta= 0.003)
- model DOS gas Entropy = 0.000100 ( 62.589 cal/mol-k,delta= 0.005)
- original gas Free Energy = -154.450979 (-96919.452 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -154.450980 (-96919.452 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -154.450979 (-96919.452 kcal/mol, delta= 0.000)
- original sol Free Energy = -154.573812 (-96996.530 kcal/mol)
- unadjusted DOS sol Free Energy = -154.573812 (-96996.531 kcal/mol)
- model DOS sol Free Energy = -154.573811 (-96996.530 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.064924 kcal/mol ( 40.740 kcal/mol)
- model vibrational DOS enthalpy correction = 0.064924 kcal/mol ( 40.740 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.199 cal/mol-k)
- model vibrational DOS Entropy = 0.000005 ( 3.199 cal/mol-k)
- original gas Energy = -154.489930 (-96943.894 kcal/mol)
- original gas Enthalpy = -154.421243 (-96900.792 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -154.421231 (-96900.785 kcal/mol, delta= 0.007)
- model DOS gas Enthalpy = -154.421231 (-96900.785 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000100 ( 62.584 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.652 cal/mol-k,delta= 0.068)
- model DOS gas Entropy = 0.000100 ( 62.652 cal/mol-k,delta= 0.068)
- original gas Free Energy = -154.450979 (-96919.452 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -154.450999 (-96919.465 kcal/mol, delta= -0.013)
- model DOS gas Free Energy = -154.450999 (-96919.465 kcal/mol, delta= -0.013)
- original sol Free Energy = -154.573812 (-96996.530 kcal/mol)
- unadjusted DOS sol Free Energy = -154.573832 (-96996.543 kcal/mol)
- model DOS sol Free Energy = -154.573832 (-96996.543 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.064957 kcal/mol ( 40.761 kcal/mol)
- model vibrational DOS enthalpy correction = 0.064960 kcal/mol ( 40.763 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.434 cal/mol-k)
- model vibrational DOS Entropy = 0.000005 ( 3.437 cal/mol-k)
- original gas Energy = -154.489930 (-96943.894 kcal/mol)
- original gas Enthalpy = -154.421243 (-96900.792 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -154.421198 (-96900.764 kcal/mol, delta= 0.028)
- model DOS gas Enthalpy = -154.421195 (-96900.762 kcal/mol, delta= 0.030)
- original gas Entropy = 0.000100 ( 62.584 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.886 cal/mol-k,delta= 0.302)
- model DOS gas Entropy = 0.000100 ( 62.890 cal/mol-k,delta= 0.306)
- original gas Free Energy = -154.450979 (-96919.452 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -154.451077 (-96919.514 kcal/mol, delta= -0.062)
- model DOS gas Free Energy = -154.451076 (-96919.513 kcal/mol, delta= -0.061)
- original sol Free Energy = -154.573812 (-96996.530 kcal/mol)
- unadjusted DOS sol Free Energy = -154.573910 (-96996.592 kcal/mol)
- model DOS sol Free Energy = -154.573909 (-96996.591 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 2.179
2 -0.000 0.454
3 -0.000 2.377
4 -0.000 2.510
5 0.000 0.279
6 0.000 0.186
7 279.050 0.102
8 426.090 0.754
9 775.480 0.570
10 813.420 2.936
11 1019.750 15.690
12 1158.080 0.026
13 1191.490 22.059
14 1255.340 1.276
15 1326.050 2.455
16 1369.670 6.513
17 1453.030 0.111
18 1459.400 5.021
19 1490.150 0.813
20 2478.770 73.155
21 2569.690 67.973
22 2932.890 14.801
23 3018.690 9.503
24 3045.340 8.259
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VOLGAXAGEUPBDM-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
5992 384.952 376.147 368.930 -329.480 39.450 AB --> A + B "CCO --> CC[O] ^{-1} + [H] ^{1}"
5991 384.952 376.147 368.930 -329.480 39.450 AB --> A + B "CCO --> CC[O] ^{-1} + [H] ^{1}"
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.