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The id(s) for emsiles = OCC(CO)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 38105
Use id=% instead of esmiles to print other entries.
mformula = C3H8O3
iupac = propane-1,2,3-triol
PubChem = 753
PubChem LCSS = 753
cas = 56-81-5
kegg = C00116 D00028
synonyms = glycerol; glycerin; Glycerine; 1,2,3-Propanetriol; Glycyl alcohol; Trihydroxypropane; 56-81-5; Glyceritol; Osmoglyn; PROPANE-1,2,3-TRIOL; Propanetriol; Glysanin; Glyrol; 1,2,3-trihydroxypropane; Grocolene; Glycerin, synthetic; Dagralax; Ophthalgan; Vitrosupos; Synthetic glycerin; Synthetic glycerine; Moon; Star; Glycerin mist; Glycerin, anhydrous; Glycerin (mist); Glycerinum; Polyglycerine; Polyglycerol; Bulbold; Cristal; Optim; 90 Technical glycerine; Glycerine mist; Citifluor AF 2; Glycerolum; Glicerina [DCIT]; Glycerol polymer; Caswell No. 469; Pricerine 9091; Polyglycerin; Propanetriol (VAN); Emery 916; Glyceol Opthalgan; Glicerol [INN-Spanish]; Glycerolum [INN-Latin]; Glycerin [JAN]; Clyzerin, wasserfrei; Mackstat H 66; Unigly G 2; Unigly G 6; Clyzerin, wasserfrei [German]; FEMA No. 2525; CCRIS 2295; Glicerina; Glicerol; HSDB 492; EPA Pesticide Chemical Code 063507; Tryhydroxypropane; RG-S; UNII-PDC6A3C0OX; AI3-00091; Glycerin, natural; NSC 9230; Tegin M; Glycerol, polymers; IFP; BRN 0635685; 1,2,3-PROPANETRIOL, HOMOPOLYMER; PGL 300; PGL 500; PGL 700; HL 80; EINECS 200-289-5; 1,2,3-trihydroxypropanol; UNII-F92TF92VBF; UNII-522DM106CR; C3H8O3; 25618-55-7; E 422; Glycerol solution; CHEBI:17754; Glycerol-Gelatine; Glycerin anhydrous; NSC9230; PEDCQBHIVMGVHV-UHFFFAOYSA-N; MFCD00004722; 8043-29-6; NCGC00090950-03; DSSTox_CID_662; DSSTox_RID_75717; GLYCEROL, ULTRA PURE; DSSTox_GSID_20663; 4-01-00-02751 (Beilstein Handbook Reference); Glycerol; Propane-1,2,3-Triol; WURCS=1.0/1,0/[h1h]; CAS-56-81-5; Glycerolglycerin; Propane-1,2,3-Triol; 8013-25-0; GOL; Glyceol; Glyzerin; Oelsuess; glycerine usp; Glycerin base; D-glycerol; L-glycerol; Trihidroxipropano; Glycerol;; Glycerin S; Glycerol, mist; Organic Glycerin; Glycerin solution; DG Glycerin; Glycerin DG; Glycerin RG; Cognis G; Glycerin - mist; Organic Glycerine; Biodiesel impurity; Vegetable glycerin; Glycerine (crude); Polyhydric alcohols; 1,3-Propanetriol; Glycerol (INN); Glycerol homopolymer; Glycerol, ultrapure; Glycerine 96%; Glycerol (8CI); Pricerine 9088; Pricerine 9090; Glycerin (anhydrous); Glycerol-[2-3H; Propanetriol (7CI); 1,2,3-triglycerol; 1-alkyl-sn-glycerols; 1,2,3-propanotriol; Glycerin 99.5%; Glycerine 96% USP; 1,3-Trihydroxypropane; 90 Technical glycerin; Croderol GV 9000; Emery 912; Emery 917; Glycerin [USP:JAN]; Glycerin and Glycerides; glycerol(glycerin mist); Monoctanoin Component D; PubChem16092; ACMC-20akt3; GCR (CHRIS Code); Glycerol-1,3-14C; 1-O-alkyl-sn-glycerols; RG (moisturizing agent); AC1Q7BQW; 1 2 3-Trihydroxypropane; Glycerin (JP17/USP); Glycerin 99.5% USP; GLYCEROL, C.P.; Glycerol-1,2,3-3H; Glycerine 99.7% USP; PDC6A3C0OX; bmse000184; bmse000807; bmse000856; CHEMBL692; MolMap_000024; GLYCERIN, U.S.P.; Glycerin Reagent Grade ACS; WLN: Q1YQ1Q; Glycerine (Fragrance Grade); 2-propanol,1,3-dihidroxi-; Glycerin - mist, Respirable; 44892U_SUPELCO; Glycerol, Cell Culture Grade; KSC221G6P; G1901_SIGMA; G2025_SIGMA; G5516_SIGMA; G7043_SIGMA; G8773_SIGMA; G9281_SIGMA; G9406_SIGMA; Glycerol|1,2,3-Propanetriol; W252506_ALDRICH; Glycerin (mist) - Total dust; 15523_RIEDEL; 15524_RIEDEL; 191612_ALDRICH; 33224_RIEDEL; AC1L19Y5; G2289_SIAL; G6279_SIAL; G7043_SIAL; G7757_SIAL; G7893_SIAL; G9012_SIAL; GTPL5195; QSPL 181; 1,2,3-Propanetriol homopolymer; DTXSID9020663; 2-Propanol13-dihydroxy-(4CI); 49767_FLUKA; 49767_SIGMA; 49770_FLUKA; 49771_FLUKA; 49781_FLUKA; 49781_SIGMA; 49782_FLUKA; 49927_FLUKA; 49927_SIGMA; CHEBI:15850; CHEBI:17522; CTK1C1367; HMDB00131; Glycerine 99.7% Vegetable USP; Glycerol, ultrapure, HPLC Grade; 2w97; Glycerol, Molecular Biology Grade; 15523_SIAL; 15524_SIAL; 33224_SIAL; 49770_SIAL; 49782_SIAL; LTBB003062; Pharmakon1600-01300020; ZINC895048; (C3-H8-O3)x-; 191612_SIAL; NSC-9230; Glycerine 912 (96% CP/USP); Tox21_111043; Tox21_202077; Tox21_300144; c0066; GC2187; GL 300; NSC759633; ZINC00895048; Propanotriol,1,2,3-Trihidroxipropano; PROPYL, 1,2,3-TRIHYDROXY-; AKOS000120102; Glycerin (mist) - Respirable fraction; DB04077; FCH2252040; LS-1377; LS-3195; MCULE-6349111826; NSC-759633; RP18557; TRA0028502; Glycerine (mist); (Glycerol, glycerin); NCGC00090950-01; NCGC00090950-02; NCGC00090950-04; NCGC00090950-05; NCGC00253975-01; NCGC00259626-01; AN-17798; AN-23563; BBV-46883679; BP-31039; E422; KB-52260; LS-72131; OR014425; OR249026; OR286414; OR286415; OR331178; OR333758; OR343427; SC-13789; ZB014965; 32-EP2269610A2; 32-EP2269978A2; 32-EP2269985A2; 32-EP2269991A2; 32-EP2269994A1; 32-EP2269996A1; 32-EP2270001A1; 32-EP2270002A1; 32-EP2270004A1; 32-EP2270007A1; 32-EP2270008A1; 32-EP2270011A1; 32-EP2270895A2; 32-EP2272510A1; 32-EP2272516A2; 32-EP2272537A2; 32-EP2272822A1; 32-EP2272825A2; 32-EP2272827A1; 32-EP2272834A1; 32-EP2272972A1; 32-EP2272973A1; 32-EP2275105A1; 32-EP2275413A1; 32-EP2275414A1; 32-EP2275417A2; 32-EP2275419A2; 32-EP2275420A1; 32-EP2277565A2; 32-EP2277566A2; 32-EP2277567A1; 32-EP2277568A2; 32-EP2277569A2; 32-EP2277570A2; 32-EP2277861A1; 32-EP2277865A1; 32-EP2277867A2; 32-EP2277872A1; 32-EP2277898A2; 32-EP2278637A1; 32-EP2279741A2; 32-EP2279750A1; 32-EP2280002A1; 32-EP2280003A2; 32-EP2280005A1; 32-EP2280008A2; 32-EP2280010A2; 32-EP2280011A1; 32-EP2280014A2; 32-EP2281563A1; 32-EP2281823A2; 32-EP2281899A2; 32-EP2283811A1; 32-EP2283898A1; 32-EP2284146A2; 32-EP2284147A2; 32-EP2284149A1; 32-EP2284150A2; 32-EP2284151A2; 32-EP2284152A2; 32-EP2284153A2; 32-EP2284155A2; 32-EP2284156A2; 32-EP2284157A1; 32-EP2284160A1; 32-EP2284162A2; 32-EP2284163A2; 32-EP2284164A2; 32-EP2284165A1; 32-EP2284178A2; 32-EP2284179A2; 32-EP2286812A1; 32-EP2287140A2; 32-EP2287147A2; 32-EP2287148A2; 32-EP2287150A2; 32-EP2287152A2; 32-EP2287156A1; 32-EP2287167A1; 32-EP2287168A2; 32-EP2289510A1; 32-EP2289518A1; 32-EP2289871A1; 32-EP2289879A1; 32-EP2289883A1; 32-EP2289884A1; 32-EP2289890A1; 32-EP2289892A1; 32-EP2292227A2; 32-EP2292228A1; 32-EP2292231A1; 32-EP2292234A1; 32-EP2292280A1; 32-EP2292590A2; 32-EP2292593A2; 32-EP2292612A2; 32-EP2292615A1; 32-EP2292617A1; 32-EP2292622A1; 32-EP2295053A1; 32-EP2295402A2; 32-EP2295406A1; 32-EP2295409A1; 32-EP2295410A1; 32-EP2295411A1; 32-EP2295417A1; 32-EP2295418A1; 32-EP2295419A2; 32-EP2295424A1; 32-EP2295426A1; 32-EP2295427A1; 32-EP2295429A1; 32-EP2295434A2; 32-EP2295437A1; 32-EP2295438A1; 32-EP2295439A1; 32-EP2295550A2; 32-EP2298312A1; 32-EP2298313A1; 32-EP2298415A1; 32-EP2298732A1; 32-EP2298734A2; 32-EP2298746A1; 32-EP2298750A1; 32-EP2298764A1; 32-EP2298765A1; 32-EP2298766A1; 32-EP2298770A1; 32-EP2298772A1; 32-EP2298775A1; 32-EP2298828A1; 32-EP2301534A1; 32-EP2301536A1; 32-EP2301538A1; 32-EP2301627A1; 32-EP2301912A2; 32-EP2301913A1; 32-EP2301914A1; 32-EP2301916A2; 32-EP2301919A1; 32-EP2301929A1; 32-EP2301931A1; 32-EP2301933A1; 32-EP2301935A1; 32-EP2301937A1; 32-EP2301939A1; 32-EP2301941A1; 32-EP2302015A1; 32-EP2305243A1; 32-EP2305250A1; 32-EP2305633A1; 32-EP2305636A1; 32-EP2305637A2; 32-EP2305643A1; 32-EP2305648A1; 32-EP2305651A1; 32-EP2305657A2; 32-EP2305662A1; 32-EP2305668A1; 32-EP2305669A1; 32-EP2305674A1; 32-EP2305677A1; 32-EP2305682A1; 32-EP2305825A1; 32-EP2308812A2; 32-EP2308832A1; 32-EP2308838A1; 32-EP2308839A1; 32-EP2308840A1; 32-EP2308847A1; 32-EP2308851A1; 32-EP2308854A1; 32-EP2308855A1; 32-EP2308857A1; 32-EP2308861A1; 32-EP2308863A1; 32-EP2308865A1; 32-EP2308872A1; 32-EP2308873A1; 32-EP2308875A1; 32-EP2308879A1; 32-EP2308883A1; 32-EP2308960A1; 32-EP2311451A1; 32-EP2311455A1; 32-EP2311796A1; 32-EP2311797A1; 32-EP2311798A1; 32-EP2311799A1; 32-EP2311806A2; 32-EP2311807A1; 32-EP2311809A1; 32-EP2311824A1; 32-EP2311825A1; 32-EP2311827A1; 32-EP2311829A1; 32-EP2311831A1; 32-EP2311836A1; 32-EP2311837A1; 32-EP2311842A2; 32-EP2314295A1; 32-EP2314571A2; 32-EP2314576A1; 32-EP2314577A1; 32-EP2314584A1; 32-EP2314588A1; 32-EP2314590A1; 32-EP2314591A1; 32-EP2316450A1; 32-EP2316452A1; 32-EP2316457A1; 32-EP2316458A1; 32-EP2316459A1; 32-EP2316470A2; 32-EP2316825A1; 32-EP2316826A1; 32-EP2316827A1; 32-EP2316828A1; 32-EP2316829A1; 32-EP2316831A1; 32-EP2316832A1; 32-EP2316833A1; 32-EP2316834A1; 32-EP2316835A1; 32-EP2316836A1; 32-EP2371802A1; 32-EP2373603A1; 32-EP2374454A1; 32-EP2374792A1; 32-EP2377842A1; 32-EP2380872A1; BB0295010; TR-037117; 599-EP2269996A1; 599-EP2270101A1; 599-EP2270505A1; 599-EP2272847A1; 599-EP2275417A2; 599-EP2284162A2; 599-EP2284163A2; 599-EP2284169A1; 599-EP2284170A1; 599-EP2284172A1; 599-EP2284178A2; 599-EP2284179A2; 599-EP2287161A1; 599-EP2287162A1; 599-EP2289892A1; 599-EP2292227A2; 599-EP2295410A1; 599-EP2295433A2; 599-EP2301939A1; 599-EP2305660A1; 599-EP2305825A1; 599-EP2308861A1; 599-EP2308867A2; 599-EP2308870A2; 599-EP2311494A1; 599-EP2311815A1; 599-EP2311824A1; 599-EP2311835A1; 599-EP2311840A1; 599-EP2311842A2; 599-EP2374783A1; 599-EP2377841A1; 599-EP2377842A1; 599-EP2380568A1; 650-EP2269978A2; 650-EP2269985A2; 650-EP2269991A2; 650-EP2272817A1; 650-EP2272848A1; 650-EP2272849A1; 650-EP2274983A1; 650-EP2275102A1; 650-EP2275417A2; 650-EP2275469A1; 650-EP2277848A1; 650-EP2277861A1; 650-EP2277877A1; 650-EP2277879A1; 650-EP2277880A1; 650-EP2277881A1; 650-EP2280002A1; 650-EP2284150A2; 650-EP2284151A2; 650-EP2284152A2; 650-EP2284153A2; 650-EP2284155A2; 650-EP2284156A2; 650-EP2284162A2; 650-EP2284163A2; 650-EP2284164A2; 650-EP2284166A1; 650-EP2284169A1; 650-EP2287140A2; 650-EP2287148A2; 650-EP2287150A2; 650-EP2287152A2; 650-EP2287155A1; 650-EP2287158A1; 650-EP2287160A1; 650-EP2287161A1; 650-EP2287162A1; 650-EP2287165A2; 650-EP2287166A2; 650-EP2287167A1; 650-EP2287940A1; 650-EP2289868A1; 650-EP2289871A1; 650-EP2289965A1; 650-EP2292227A2; 650-EP2292233A2; 650-EP2292590A2; 650-EP2292593A2; 650-EP2292597A1; 650-EP2292610A1; 650-EP2292611A1; 650-EP2292620A2; 650-EP2292630A1; 650-EP2295055A2; 650-EP2295414A1; 650-EP2295415A1; 650-EP2295416A2; 650-EP2295419A2; 650-EP2295422A2; 650-EP2295426A1; 650-EP2295427A1; 650-EP2295433A2; 650-EP2295438A1; 650-EP2298305A1; 650-EP2298731A1; 650-EP2298732A1; 650-EP2298735A1; 650-EP2298748A2; 650-EP2298762A2; 650-EP2298767A1; 650-EP2298769A1; 650-EP2298770A1; 650-EP2301534A1; 650-EP2301536A1; 650-EP2301538A1; 650-EP2301540A1; 650-EP2301912A2; 650-EP2301913A1; 650-EP2301914A1; 650-EP2301916A2; 650-EP2301938A1; 650-EP2301983A1; 650-EP2305033A1; 650-EP2305243A1; 650-EP2305625A1; 650-EP2305637A2; 650-EP2305654A1; 650-EP2305668A1; 650-EP2305673A1; 650-EP2308510A1; 650-EP2308562A2; 650-EP2308832A1; 650-EP2308838A1; 650-EP2308857A1; 650-EP2308861A1; 650-EP2308862A1; 650-EP2308863A1; 650-EP2308866A1; 650-EP2308878A2; 650-EP2308926A1; 650-EP2309564A1; 650-EP2311451A1; 650-EP2311453A1; 650-EP2311455A1; 650-EP2311464A1; 650-EP2311796A1; 650-EP2311797A1; 650-EP2311798A1; 650-EP2311799A1; 650-EP2311806A2; 650-EP2311814A1; 650-EP2311821A1; 650-EP2311823A1; 650-EP2311832A1; 650-EP2311833A1; 650-EP2311834A1; 650-EP2311840A1; 650-EP2311842A2; 650-EP2314295A1; 650-EP2314575A1; 650-EP2314580A1; 650-EP2314582A1; 650-EP2314584A1; 650-EP2314587A1; 650-EP2316450A1; 650-EP2316452A1; 650-EP2316470A2; 650-EP2316832A1; 650-EP2316833A1; 650-EP2371809A1; 650-EP2371811A2; 650-EP2372017A1; 650-EP2374787A1; 650-EP2374790A1; 650-EP2374895A1; 650-EP2377848A1; 650-EP2380568A1; FT-0626742; FT-0697060; G 101; G0316; Glycerol, ultrapure, Spectrophotometric Grade; S0373; EN300-19328; 3114-EP2284146A2; 3114-EP2284147A2; 3114-EP2295399A2; C00116; D00028; EC 200-289-5; EC 607-759-2; 81753-EP2275417A2; 81753-EP2284162A2; 81753-EP2284163A2; 81753-EP2305687A1; ETHYL,1,2-DIHYDROXY-1-(HYDROXYMETHYL)-; A831186; I14-2731; M 314429; BRD-K73866522-001-02-6; 3B1-004187; 3B1-006247; 3B1-006786; 3B1-006875; 3B1-007714; F0001-1470; 8DFDFCD7-1ED2-4373-845E-054F5AD00089; InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H; UNII-VFU0OU98LO component PEDCQBHIVMGVHV-UHFFFAOYSA-N; 1206185-99-0; 1206186-81-3; 1312543-37-5; 175385-78-1; 280575-69-1; 29796-42-7; 30049-52-6; 37228-54-9; 64333-26-2; 75398-78-6; 78630-16-7; CRY
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 = 38105
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-12-2-16:24:52 (download)
homo-restricted.cube-2016-12-2-16:24:52 (download)
mo_orbital_nwchemarrows.out-497354-2018-7-29-18:37:2 (download)
image_resset: api/image_reset/38105
Calculation performed by we20961
Numbers of cpus used for calculation = 2
Calculation walltime = 35953.400000 seconds (0 days 9 hours 59 minutes 13 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 38105
iupac = propane-1,2,3-triol
mformula = C3H8O3
inchi = InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
inchikey = PEDCQBHIVMGVHV-UHFFFAOYSA-N
esmiles = OCC(CO)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -344.921476 Hartrees
enthalpy correct.= 0.126956 Hartrees
entropy = 82.094 cal/mol-K
solvation energy = -11.891 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.119 kcal/mol
Honig cavity dispersion = 6.293 kcal/mol
ASA solvent accesible surface area = 251.717 Angstrom2
ASA solvent accesible volume = 227.111 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 14
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.43424
2 Stretch O1 H7 0.95990
3 Stretch C2 C3 1.52043
4 Stretch C2 H8 1.09107
5 Stretch C2 H9 1.09397
6 Stretch C3 C4 1.52228
7 Stretch C3 O6 1.42780
8 Stretch C3 H10 1.09709
9 Stretch C4 O5 1.42071
10 Stretch C4 H11 1.08990
11 Stretch C4 H12 1.09426
12 Stretch O5 H13 0.96370
13 Stretch O6 H14 0.96428
14 Bend C2 O1 H7 109.36284
15 Bend O1 C2 C3 106.69057
16 Bend O1 C2 H8 110.84760
17 Bend O1 C2 H9 110.63783
18 Bend C3 C2 H8 109.77796
19 Bend C3 C2 H9 109.68150
20 Bend H8 C2 H9 109.17456
21 Bend C2 C3 C4 112.86978
22 Bend C2 C3 O6 110.43385
23 Bend C2 C3 H10 108.62756
24 Bend C4 C3 O6 106.66415
25 Bend C4 C3 H10 108.52386
26 Bend O6 C3 H10 109.66911
27 Bend C3 C4 O5 112.44591
28 Bend C3 C4 H11 110.16405
29 Bend C3 C4 H12 108.55257
30 Bend O5 C4 H11 106.78873
31 Bend O5 C4 H12 110.73700
32 Bend H11 C4 H12 108.06237
33 Bend C4 O5 H13 106.76203
34 Bend C3 O6 H14 107.00157
35 Dihedral O1 C2 C3 C4 -174.47341
36 Dihedral O1 C2 C3 O6 -55.18059
37 Dihedral O1 C2 C3 H10 65.12611
38 Dihedral C2 C3 C4 O5 62.32475
39 Dihedral C2 C3 C4 H11 -56.66316
40 Dihedral C2 C3 C4 H12 -174.80432
41 Dihedral C2 C3 O6 H14 41.44250
42 Dihedral C3 C2 O1 H7 164.84185
43 Dihedral C3 C4 O5 H13 53.01307
44 Dihedral C4 C3 C2 H8 -54.29834
45 Dihedral C4 C3 C2 H9 65.65621
46 Dihedral C4 C3 O6 H14 164.42880
47 Dihedral O5 C4 C3 O6 -59.12697
48 Dihedral O5 C4 C3 H10 -177.21543
49 Dihedral O6 C3 C2 H8 64.99448
50 Dihedral O6 C3 C2 H9 -175.05098
51 Dihedral O6 C3 C4 H11 -178.11487
52 Dihedral O6 C3 C4 H12 63.74397
53 Dihedral H7 O1 C2 H8 45.35732
54 Dihedral H7 O1 C2 H9 -75.90680
55 Dihedral H8 C2 C3 H10 -174.69882
56 Dihedral H9 C2 C3 H10 -54.74428
57 Dihedral H10 C3 C4 H11 63.79666
58 Dihedral H10 C3 C4 H12 -54.34450
59 Dihedral H10 C3 O6 H14 -78.23762
60 Dihedral H11 C4 O5 H13 173.95746
61 Dihedral H12 C4 O5 H13 -68.62205
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 38105
iupac = propane-1,2,3-triol
mformula = C3H8O3
InChI = InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
smiles = OCC(CO)O
esmiles = OCC(CO)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 64.83 eV
---- ----
--- -- ---
----------
---- ----
---- ----
--- -- ---
----------
---- ----
---- ----
-- -- -- -
-- -- -- -
6 - - - -
--- -- ---
-- -- -- -
-- -- -- -
6 - - - -
6 - - - -
--- -- ---
--- -- ---
---- ----
---- ----
--- -- ---
6 - - - -
7 - - - -
- - - - --
---- ----
6 - - - -
7 - - - -
10 - - - -
9 - - - -
8 - - - -
-- -- -- - LUMO= -0.32 eV
HOMO= -7.97 eV +++ ++ +++
+++ ++ +++
+++ ++ +++
+++ ++ +++
++++++++++
++++++++++
++++++++++
++++++++++
-28.75 eV +++ ++ +++
spin eig occ ---------------------------- restricted -28.75 2.00 restricted -28.22 2.00 restricted -27.82 2.00 restricted -21.09 2.00 restricted -18.78 2.00 restricted -16.62 2.00 restricted -14.83 2.00 restricted -14.10 2.00 restricted -13.95 2.00 restricted -13.09 2.00 restricted -12.29 2.00 restricted -11.83 2.00 restricted -11.20 2.00 restricted -10.36 2.00 restricted -9.92 2.00 restricted -9.59 2.00 restricted -8.20 2.00 restricted -8.06 2.00 restricted -7.97 2.00 restricted -0.32 0.00 restricted 0.10 0.00 restricted 0.26 0.00 restricted 0.44 0.00 restricted 1.02 0.00 restricted 1.18 0.00 restricted 1.39 0.00 restricted 1.52 0.00 restricted 1.80 0.00 restricted 2.29 0.00 restricted 2.47 0.00 restricted 2.67 0.00 restricted 3.06 0.00 restricted 3.12 0.00 restricted 3.17 0.00 restricted 3.35 0.00 restricted 3.49 0.00 restricted 3.66 0.00 restricted 3.98 0.00 restricted 4.18 0.00 restricted 4.55 0.00 restricted 4.71 0.00 restricted 4.94 0.00 restricted 5.08 0.00 restricted 5.19 0.00 restricted 5.52 0.00 restricted 5.77 0.00 restricted 5.95 0.00 restricted 6.12 0.00 restricted 6.33 0.00 restricted 6.40 0.00 restricted 6.76 0.00 restricted 7.22 0.00 restricted 7.43 0.00 restricted 7.55 0.00 restricted 7.79 0.00 restricted 8.11 0.00 restricted 8.33 0.00 restricted 8.77 0.00 restricted 8.86 0.00 restricted 9.04 0.00 restricted 9.47 0.00 restricted 9.75 0.00 restricted 10.06 0.00 restricted 10.44 0.00 restricted 12.23 0.00 restricted 12.56 0.00 restricted 13.10 0.00 restricted 13.39 0.00 restricted 13.82 0.00 restricted 14.18 0.00 restricted 14.40 0.00 restricted 14.62 0.00 restricted 15.26 0.00 restricted 15.32 0.00 restricted 15.46 0.00 restricted 15.73 0.00 restricted 16.12 0.00 restricted 16.27 0.00 restricted 16.71 0.00 restricted 17.13 0.00 restricted 17.33 0.00 restricted 17.72 0.00 restricted 18.01 0.00 restricted 18.72 0.00 restricted 18.78 0.00 restricted 19.33 0.00 restricted 20.70 0.00 restricted 21.39 0.00 restricted 22.76 0.00 restricted 23.25 0.00 restricted 24.04 0.00 restricted 25.14 0.00 restricted 25.55 0.00 restricted 25.77 0.00 restricted 26.62 0.00 restricted 27.04 0.00 restricted 27.67 0.00 restricted 28.08 0.00 restricted 28.42 0.00 restricted 28.86 0.00 restricted 29.17 0.00 restricted 29.39 0.00 restricted 29.79 0.00 restricted 30.07 0.00 restricted 30.34 0.00 restricted 30.61 0.00 restricted 31.05 0.00 restricted 31.17 0.00 restricted 31.79 0.00 restricted 32.31 0.00 restricted 32.62 0.00 restricted 33.14 0.00 restricted 33.51 0.00 restricted 34.31 0.00 restricted 34.59 0.00 restricted 35.03 0.00 restricted 35.29 0.00 restricted 35.91 0.00 restricted 36.60 0.00 restricted 37.20 0.00 restricted 37.41 0.00 restricted 37.65 0.00 restricted 38.27 0.00 restricted 38.60 0.00 restricted 38.80 0.00 restricted 39.60 0.00 restricted 40.33 0.00 restricted 40.50 0.00 restricted 40.72 0.00 restricted 41.59 0.00 restricted 41.87 0.00 restricted 42.19 0.00 restricted 42.47 0.00 restricted 43.38 0.00 restricted 44.24 0.00 restricted 45.42 0.00 restricted 46.51 0.00 restricted 46.78 0.00 restricted 50.84 0.00 restricted 51.23 0.00 restricted 52.34 0.00 restricted 54.36 0.00 restricted 55.02 0.00 restricted 56.40 0.00 restricted 57.34 0.00 restricted 59.63 0.00 restricted 60.18 0.00 restricted 60.87 0.00 restricted 61.86 0.00 restricted 62.02 0.00 restricted 63.29 0.00 restricted 64.19 0.00 restricted 64.83 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 42 Total number of negative frequencies = 0 Number of lowest frequencies = 8 (frequency threshold = 500 ) Exact dos norm = 36.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 36.00 8.00 36.00 50.00 35.99 7.99 36.00 100.00 35.76 7.76 36.00 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 = 74.528 kcal/mol ( 0.118768) vibrational contribution to enthalpy correction = 77.297 kcal/mol ( 0.123181) vibrational contribution to Entropy = 15.822 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 = 0.123183 kcal/mol ( 77.298 kcal/mol)
- model vibrational DOS enthalpy correction = 0.123187 kcal/mol ( 77.301 kcal/mol)
- vibrational DOS Entropy = 0.000025 ( 15.844 cal/mol-k)
- model vibrational DOS Entropy = 0.000025 ( 15.851 cal/mol-k)
- original gas Energy = -344.921476 (-216441.493 kcal/mol)
- original gas Enthalpy = -344.794520 (-216361.826 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -344.794519 (-216361.825 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -344.794514 (-216361.823 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000131 ( 82.094 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000131 ( 82.116 cal/mol-k,delta= 0.022)
- model DOS gas Entropy = 0.000131 ( 82.123 cal/mol-k,delta= 0.029)
- original gas Free Energy = -344.833526 (-216386.303 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -344.833535 (-216386.308 kcal/mol, delta= -0.006)
- model DOS gas Free Energy = -344.833534 (-216386.308 kcal/mol, delta= -0.005)
- original sol Free Energy = -344.852476 (-216398.194 kcal/mol)
- unadjusted DOS sol Free Energy = -344.852485 (-216398.200 kcal/mol)
- model DOS sol Free Energy = -344.852484 (-216398.199 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.123212 kcal/mol ( 77.317 kcal/mol)
- model vibrational DOS enthalpy correction = 0.123227 kcal/mol ( 77.326 kcal/mol)
- vibrational DOS Entropy = 0.000026 ( 16.471 cal/mol-k)
- model vibrational DOS Entropy = 0.000026 ( 16.495 cal/mol-k)
- original gas Energy = -344.921476 (-216441.493 kcal/mol)
- original gas Enthalpy = -344.794520 (-216361.826 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -344.794489 (-216361.807 kcal/mol, delta= 0.020)
- model DOS gas Enthalpy = -344.794474 (-216361.797 kcal/mol, delta= 0.029)
- original gas Entropy = 0.000131 ( 82.094 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000132 ( 82.743 cal/mol-k,delta= 0.649)
- model DOS gas Entropy = 0.000132 ( 82.767 cal/mol-k,delta= 0.673)
- original gas Free Energy = -344.833526 (-216386.303 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -344.833803 (-216386.477 kcal/mol, delta= -0.174)
- model DOS gas Free Energy = -344.833800 (-216386.475 kcal/mol, delta= -0.172)
- original sol Free Energy = -344.852476 (-216398.194 kcal/mol)
- unadjusted DOS sol Free Energy = -344.852753 (-216398.368 kcal/mol)
- model DOS sol Free Energy = -344.852750 (-216398.366 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.123139 kcal/mol ( 77.271 kcal/mol)
- model vibrational DOS enthalpy correction = 0.123405 kcal/mol ( 77.438 kcal/mol)
- vibrational DOS Entropy = 0.000027 ( 16.922 cal/mol-k)
- model vibrational DOS Entropy = 0.000028 ( 17.372 cal/mol-k)
- original gas Energy = -344.921476 (-216441.493 kcal/mol)
- original gas Enthalpy = -344.794520 (-216361.826 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -344.794563 (-216361.853 kcal/mol, delta= -0.026)
- model DOS gas Enthalpy = -344.794296 (-216361.686 kcal/mol, delta= 0.141)
- original gas Entropy = 0.000131 ( 82.094 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000133 ( 83.194 cal/mol-k,delta= 1.100)
- model DOS gas Entropy = 0.000133 ( 83.644 cal/mol-k,delta= 1.550)
- original gas Free Energy = -344.833526 (-216386.303 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -344.834091 (-216386.657 kcal/mol, delta= -0.354)
- model DOS gas Free Energy = -344.834039 (-216386.624 kcal/mol, delta= -0.322)
- original sol Free Energy = -344.852476 (-216398.194 kcal/mol)
- unadjusted DOS sol Free Energy = -344.853041 (-216398.549 kcal/mol)
- model DOS sol Free Energy = -344.852989 (-216398.516 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.093
2 -0.000 0.061
3 0.000 0.166
4 0.000 0.097
5 0.000 0.134
6 0.000 0.087
7 119.530 1.927
8 129.130 3.702
9 222.010 0.978
10 254.320 34.551
11 292.770 4.637
12 356.970 2.555
13 434.530 37.164
14 459.590 28.336
15 509.600 13.588
16 674.660 9.800
17 847.070 6.013
18 909.650 6.406
19 946.980 7.476
20 1041.380 22.708
21 1073.260 37.143
22 1088.630 6.061
23 1117.780 17.975
24 1205.990 3.132
25 1223.670 10.115
26 1262.280 5.997
27 1290.410 12.687
28 1369.640 6.308
29 1388.750 1.509
30 1404.920 7.103
31 1429.190 13.820
32 1456.100 4.193
33 1504.060 1.271
34 1515.000 1.854
35 2989.710 8.303
36 3014.860 17.415
37 3017.360 15.307
38 3076.030 8.941
39 3091.840 9.926
40 3788.400 21.361
41 3800.170 14.152
42 3851.720 14.944
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PEDCQBHIVMGVHV-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
14712 -56.134 -53.412 -51.675 16.944 -34.731 AB + C --> AC + B "OCC(O)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(O)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
611 -56.134 -53.411 -51.674 17.024 -34.650 AB + C --> AC + B "OCC(O)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(O)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
445 -58.790 -56.068 -54.330 16.944 -37.386 AB + C --> AC + B "OCC(O)CCl + [OH-] --> OCC(O)CO + [Cl-]"
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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
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