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The id(s) for emsiles = c1[c]cccc1 theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} are: 11412
Use id=% instead of esmiles to print other entries.
mformula = C6H5
iupac = benzene anion
PubChem = 241
PubChem LCSS = 241
cas = 71-43-2
kegg = C01407
synonyms = benzene; benzol; benzole; Cyclohexatriene; Pyrobenzole; Benzine; Phenyl hydride; Pyrobenzol; Benzen; Phene; Mineral naphtha; Coal naphtha; Bicarburet of hydrogen; [6]Annulene; Benzolene; Benzin; 71-43-2; Motor benzol; Carbon oil; Benzeen; Benzolo; Fenzen; Polystream; Nitration benzene; (6)Annulene; Benzol 90; Benzol diluent; Benzene, pure; Rcra waste number U019; NCI-C55276; Benzeen [Dutch]; Benzen [Polish]; Fenzen [Czech]; Benzolo [Italian]; Benzine (Obs.); Benzin (Obs.); Caswell No. 077; CHEBI:16716; 1,3,5-cyclohexatriene; NSC 67315; CCRIS 70; UN 1114; HSDB 35; CHEMBL277500; UHOVQNZJYSORNB-UHFFFAOYSA-N; UNII-J64922108F; EINECS 200-753-7; UN1114; EPA Pesticide Chemical Code 008801; Benzene (including benzene from gasoline); Benzene-UL-14C; AI3-00808; BNZ; 2,5-cyclohexadien-1,4-ylene; 26181-88-4; RNG; Benzinum; Benzolum; Aromatic alkane; benzene-; 1hyz; 1swi; Benzene-U-14C; {[6]Annulene}; PETROLEUM ETHER; 2z9g; 4i7j; BENZENE, ACS; ACMC-209snd; Benzene + aniline combo; DSSTox_CID_135; WLN: RH; Epitope ID:116867; AC1L18SP; DSSTox_RID_79433; DSSTox_GSID_39242; ghl.PD_Mitscher_leg0.503; 48503_SUPELCO; 270709_ALDRICH; 32212_RIEDEL; 401765_ALDRICH; 676985_ALDRICH; 12540_FLUKA; 12553_FLUKA; HMDB01505; 3,4-DNH; Benzene, labeled with carbon-14; 1l83; 220l; 223l; 311855_SIGMA; 322644_SIGMA; MolPort-000-871-944; 12553_SIAL; 32212_SIAL; trans-N-Methylphenylcyclopropylamine; 154628_SIAL; 270709_SIAL; 319953_SIAL; 401765_SIAL; 676985_SIAL; ACT02832; NSC67315; Tox21_202487; ANW-41399; BDBM50167939; BM 613; NSC-67315; STL264205; AKOS008967253; LS-1605; MCULE-4899719484; RL04726; RTR-002195; Benzene [UN1114] [Flammable liquid]; CAS-71-43-2; Benzene [UN1114] [Flammable liquid]; erythro-Phenyl-2-piperidyl-carbinol,(-); NCGC00090744-01; NCGC00090744-02; NCGC00163890-01; NCGC00163890-02; NCGC00260036-01; trans-N, N-Dimethylphenylcyclopropylamine; AJ-24530; AN-23800; AN-24993; Cc-34,(+/-); KB-47520; SC-74481; ZB015460; AB1007259; B0020; Benzene, labeled with carbon-14 and tritium; FT-0080146; FT-0622636; FT-0622667; FT-0656867; FT-0657604; J64922108F; Q0038; Q0042; S0631; 3945-EP0930075A1; 3945-EP1441224A2; 3945-EP2269977A2; 3945-EP2269978A2; 3945-EP2269985A2; 3945-EP2269986A1; 3945-EP2269987A1; 3945-EP2269988A2; 3945-EP2269989A1; 3945-EP2269990A1; 3945-EP2269991A2; 3945-EP2269993A1; 3945-EP2269995A1; 3945-EP2270000A1; 3945-EP2270006A1; 3945-EP2270008A1; 3945-EP2270010A1; 3945-EP2270113A1; 3945-EP2270114A1; 3945-EP2272516A2; 3945-EP2272537A2; 3945-EP2272813A2; 3945-EP2272817A1; 3945-EP2272822A1; 3945-EP2272825A2; 3945-EP2272828A1; 3945-EP2272832A1; 3945-EP2272839A1; 3945-EP2272840A1; 3945-EP2272841A1; 3945-EP2272849A1; 3945-EP2272935A1; 3945-EP2272972A1; 3945-EP2272973A1; 3945-EP2275395A2; 3945-EP2275401A1; 3945-EP2275404A1; 3945-EP2275407A1; 3945-EP2275410A1; 3945-EP2275411A2; 3945-EP2275414A1; 3945-EP2275417A2; 3945-EP2275418A1; 3945-EP2275427A1; 3945-EP2275469A1; 3945-EP2277858A1; 3945-EP2277862A2; 3945-EP2277867A2; 3945-EP2277871A1; 3945-EP2277872A1; 3945-EP2277874A1; 3945-EP2277875A2; 3945-EP2277878A1; 3945-EP2277881A1; 3945-EP2279750A1; 3945-EP2280000A1; 3945-EP2280001A1; 3945-EP2280003A2; 3945-EP2280005A1; 3945-EP2280007A1; 3945-EP2280009A1; 3945-EP2280011A1; 3945-EP2281559A1; 3945-EP2281563A1; 3945-EP2281810A1; 3945-EP2281817A1; 3945-EP2281818A1; 3945-EP2281821A1; 3945-EP2282636A2; 3945-EP2284150A2; 3945-EP2284151A2; 3945-EP2284152A2; 3945-EP2284153A2; 3945-EP2284155A2; 3945-EP2284156A2; 3945-EP2284157A1; 3945-EP2284159A1; 3945-EP2284162A2; 3945-EP2284163A2; 3945-EP2284164A2; 3945-EP2284169A1; 3945-EP2284174A1; 3945-EP2284178A2; 3945-EP2284920A1; 3945-EP2286811A1; 3945-EP2286812A1; 3945-EP2287140A2; 3945-EP2287141A1; 3945-EP2287147A2; 3945-EP2287148A2; 3945-EP2287150A2; 3945-EP2287152A2; 3945-EP2287153A1; 3945-EP2287154A1; 3945-EP2287161A1; 3945-EP2287162A1; 3945-EP2287165A2; 3945-EP2287166A2; 3945-EP2287940A1; 3945-EP2289509A2; 3945-EP2289518A1; 3945-EP2289868A1; 3945-EP2289871A1; 3945-EP2289876A1; 3945-EP2289879A1; 3945-EP2289884A1; 3945-EP2289887A2; 3945-EP2289888A2; 3945-EP2289892A1; 3945-EP2289965A1; 3945-EP2292227A2; 3945-EP2292231A1; 3945-EP2292576A2; 3945-EP2292589A1; 3945-EP2292590A2; 3945-EP2292592A1; 3945-EP2292593A2; 3945-EP2292595A1; 3945-EP2292597A1; 3945-EP2292599A1; 3945-EP2292606A1; 3945-EP2292611A1; 3945-EP2292612A2; 3945-EP2292615A1; 3945-EP2292617A1; 3945-EP2292620A2; 3945-EP2292630A1; 3945-EP2295399A2; 3945-EP2295402A2; 3945-EP2295406A1; 3945-EP2295409A1; 3945-EP2295411A1; 3945-EP2295412A1; 3945-EP2295413A1; 3945-EP2295414A1; 3945-EP2295415A1; 3945-EP2295418A1; 3945-EP2295419A2; 3945-EP2295421A1; 3945-EP2295422A2; 3945-EP2295424A1; 3945-EP2295425A1; 3945-EP2295426A1; 3945-EP2295427A1; 3945-EP2295429A1; 3945-EP2295432A1; 3945-EP2295433A2; 3945-EP2295438A1; 3945-EP2295439A1; 3945-EP2295441A2; 3945-EP2295503A1; 3945-EP2298729A1; 3945-EP2298731A1; 3945-EP2298732A1; 3945-EP2298735A1; 3945-EP2298745A1; 3945-EP2298746A1; 3945-EP2298747A1; 3945-EP2298750A1; 3945-EP2298753A1; 3945-EP2298756A1; 3945-EP2298763A1; 3945-EP2298767A1; 3945-EP2298768A1; 3945-EP2298770A1; 3945-EP2298772A1; 3945-EP2298774A1; 3945-EP2298777A2; 3945-EP2298778A1; 3945-EP2298783A1; 3945-EP2298828A1; 3945-EP2300430A1; 3945-EP2301534A1; 3945-EP2301627A1; 3945-EP2301911A1; 3945-EP2301912A2; 3945-EP2301913A1; 3945-EP2301914A1; 3945-EP2301916A2; 3945-EP2301918A1; 3945-EP2301919A1; 3945-EP2301921A1; 3945-EP2301922A1; 3945-EP2301924A1; 3945-EP2301926A1; 3945-EP2301928A1; 3945-EP2301933A1; 3945-EP2301934A1; 3945-EP2301936A1; 3945-EP2301937A1; 3945-EP2302003A1; 3945-EP2305219A1; 3945-EP2305250A1; 3945-EP2305625A1; 3945-EP2305627A1; 3945-EP2305636A1; 3945-EP2305637A2; 3945-EP2305640A2; 3945-EP2305641A1; 3945-EP2305642A2; 3945-EP2305647A1; 3945-EP2305648A1; 3945-EP2305649A1; 3945-EP2305650A1; 3945-EP2305651A1; 3945-EP2305655A2; 3945-EP2305658A1; 3945-EP2305668A1; 3945-EP2305672A1; 3945-EP2305676A1; 3945-EP2305679A1; 3945-EP2305683A1; 3945-EP2305687A1; 3945-EP2305769A2; 3945-EP2305825A1; 3945-EP2308510A1; 3945-EP2308562A2; 3945-EP2308812A2; 3945-EP2308828A2; 3945-EP2308832A1; 3945-EP2308838A1; 3945-EP2308839A1; 3945-EP2308844A2; 3945-EP2308845A2; 3945-EP2308846A2; 3945-EP2308848A1; 3945-EP2308849A1; 3945-EP2308850A1; 3945-EP2308851A1; 3945-EP2308852A1; 3945-EP2308853A1; 3945-EP2308854A1; 3945-EP2308855A1; 3945-EP2308857A1; 3945-EP2308863A1; 3945-EP2308865A1; 3945-EP2308868A1; 3945-EP2308869A1; 3945-EP2308872A1; 3945-EP2308874A1; 3945-EP2308876A1; 3945-EP2308877A1; 3945-EP2308882A1; 3945-EP2308926A1; 3945-EP2309564A1; 3945-EP2309584A1; 3945-EP2311451A1; 3945-EP2311464A1; 3945-EP2311796A1; 3945-EP2311797A1; 3945-EP2311798A1; 3945-EP2311799A1; 3945-EP2311802A1; 3945-EP2311803A1; 3945-EP2311804A2; 3945-EP2311807A1; 3945-EP2311808A1; 3945-EP2311811A1; 3945-EP2311813A1; 3945-EP2311814A1; 3945-EP2311820A1; 3945-EP2311825A1; 3945-EP2311827A1; 3945-EP2311828A1; 3945-EP2311829A1; 3945-EP2311830A1; 3945-EP2311839A1; 3945-EP2311840A1; 3945-EP2311842A2; 3945-EP2314558A1; 3945-EP2314576A1; 3945-EP2314577A1; 3945-EP2314579A1; 3945-EP2314581A1; 3945-EP2314583A1; 3945-EP2314584A1; 3945-EP2314585A1; 3945-EP2314586A1; 3945-EP2314587A1; 3945-EP2314589A1; 3945-EP2314593A1; 3945-EP2315303A1; 3945-EP2315502A1; 3945-EP2316450A1; 3945-EP2316459A1; 3945-EP2316826A1; 3945-EP2316829A1; 3945-EP2316831A1; 3945-EP2316832A1; 3945-EP2316833A1; 3945-EP2316836A1; 3945-EP2316837A1; 3945-EP2371795A1; 3945-EP2371810A1; 3945-EP2371811A2; 3945-EP2371812A1; 3945-EP2371831A1; 3945-EP2372804A1; 3945-EP2374787A1; 3945-EP2374790A1; 3945-EP2377610A2; 3945-EP2377611A2; 3945-EP2377847A1; 3945-EP2377849A2; 3945-EP2378585A1; 3945-EP2379677A2; 3945-EP2380568A1; 3945-EP2380867A1; 3945-EP2380873A1; 3945-EP2380874A2; C01407; 77823-EP2272846A1; 77823-EP2277862A2; 77823-EP2277868A1; 77823-EP2277869A1; 77823-EP2277870A1; 77823-EP2287158A1; 77823-EP2292608A1; 77823-EP2292625A1; 77823-EP2295422A2; 77823-EP2295436A1; 77823-EP2298749A1; 77823-EP2298769A1; 77823-EP2300430A1; 77823-EP2305033A1; 77823-EP2308866A1; 77823-EP2379677A2; TRANSGENIC MODEL EVALUATION II (BENZENE); 142077-EP2270010A1; 142077-EP2292593A2; 300019X; 3B4-0001; InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6; T5329368; I01-19671; I14-114049; 1053658-43-7; 174973-66-1; 54682-86-9; 8030-30-6
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 = 11412
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows-we24365.out-154739-2021-1-25-7:37:26 (download)
homo-restricted.cube-154739-2021-1-25-7:37:26 (download)
lumo-restricted.cube-154739-2021-1-25-7:37:26 (download)
density.cube-154739-2021-1-25-7:37:26 (download)
image_resset: api/image_reset/11412
Calculation performed by node097.local
Numbers of cpus used for calculation = 24
Calculation walltime = 1669.500000 seconds (0 days 0 hours 27 minutes 49 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 11412
iupac = benzene anion
mformula = C6H5
inchi = InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H
inchikey = CIUQDSCDWFSTQR-UHFFFAOYSA-N
esmiles = c1[c]cccc1 theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = -1 1
energy = -37.132194 Hartrees
enthalpy correct.= 0.089491 Hartrees
entropy = 68.612 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.050 kcal/mol
Honig cavity dispersion = 5.952 kcal/mol
ASA solvent accesible surface area = 238.090 Angstrom2
ASA solvent accesible volume = 223.688 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 11
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.38711
2 Stretch C1 C6 1.38723
3 Stretch C1 H7 1.07761
4 Stretch C2 C3 1.39361
5 Stretch C2 H8 1.08100
6 Stretch C3 C4 1.40082
7 Stretch C3 H9 1.08378
8 Stretch C4 C5 1.40077
9 Stretch C5 C6 1.39352
10 Stretch C5 H10 1.08358
11 Stretch C6 H11 1.08105
12 Bend C2 C1 C6 118.54387
13 Bend C2 C1 H7 120.73388
14 Bend C6 C1 H7 120.72225
15 Bend C1 C2 C3 119.99124
16 Bend C1 C2 H8 119.61305
17 Bend C3 C2 H8 120.39570
18 Bend C2 C3 C4 123.74195
19 Bend C2 C3 H9 116.70545
20 Bend C4 C3 H9 119.55260
21 Bend C3 C4 C5 113.98706
22 Bend C4 C5 C6 123.72594
23 Bend C4 C5 H10 119.55105
24 Bend C6 C5 H10 116.72300
25 Bend C1 C6 C5 120.00991
26 Bend C1 C6 H11 119.61460
27 Bend C5 C6 H11 120.37549
28 Dihedral C1 C2 C3 C4 -0.05843
29 Dihedral C1 C2 C3 H9 179.95954
30 Dihedral C1 C6 C5 C4 -0.00907
31 Dihedral C1 C6 C5 H10 179.96512
32 Dihedral C2 C1 C6 C5 -0.00437
33 Dihedral C2 C1 C6 H11 179.99644
34 Dihedral C2 C3 C4 C5 0.04311
35 Dihedral C3 C2 C1 C6 0.03629
36 Dihedral C3 C2 C1 H7 -179.96893
37 Dihedral C3 C4 C5 C6 -0.00936
38 Dihedral C3 C4 C5 H10 -179.98286
39 Dihedral C4 C3 C2 H8 179.96486
40 Dihedral C4 C5 C6 H11 179.99011
41 Dihedral C5 C4 C3 H9 -179.97534
42 Dihedral C5 C6 C1 H7 -179.99915
43 Dihedral C6 C1 C2 H8 -179.98681
44 Dihedral H7 C1 C2 H8 0.00796
45 Dihedral H7 C1 C6 H11 0.00166
46 Dihedral H8 C2 C3 H9 -0.01718
47 Dihedral H10 C5 C6 H11 -0.03570
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 11412
iupac = benzene anion
mformula = C6H5
InChI = InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H
smiles = c1[c]cccc1
esmiles = c1[c]cccc1 theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = -1
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 2.43 eV
-- -- -- -
---------- LUMO= 1.12 eV
HOMO= 1.07 eV ++++++++++
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-16.29 eV ++++++++++
spin eig occ ---------------------------- restricted 1.07 2.00 restricted -1.29 2.00 restricted -1.64 2.00 restricted -3.19 2.00 restricted -4.31 2.00 restricted -4.64 2.00 restricted -5.51 2.00 restricted -5.89 2.00 restricted -6.28 2.00 restricted -8.03 2.00 restricted -9.70 2.00 restricted -9.91 2.00 restricted -13.20 2.00 restricted -13.58 2.00 restricted -16.29 2.00 restricted 2.43 0.00 restricted 2.36 0.00 restricted 2.31 0.00 restricted 2.24 0.00 restricted 2.16 0.00 restricted 2.09 0.00 restricted 1.91 0.00 restricted 1.12 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 33 Total number of negative frequencies = 0 Number of lowest frequencies = 2 (frequency threshold = 500 ) Exact dos norm = 27.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 27.00 2.00 27.00 50.00 27.00 2.00 27.00 100.00 27.00 2.00 27.00 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 = 52.846 kcal/mol ( 0.084216) vibrational contribution to enthalpy correction = 53.788 kcal/mol ( 0.085716) vibrational contribution to Entropy = 4.167 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 = 0.085717 kcal/mol ( 53.788 kcal/mol)
- model vibrational DOS enthalpy correction = 0.085717 kcal/mol ( 53.788 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.170 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.170 cal/mol-k)
- original gas Energy = -37.132194 (-23300.804 kcal/mol)
- original gas Enthalpy = -37.042703 (-23244.647 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -37.042702 (-23244.647 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -37.042702 (-23244.646 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000109 ( 68.612 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000109 ( 68.615 cal/mol-k,delta= 0.003)
- model DOS gas Entropy = 0.000109 ( 68.615 cal/mol-k,delta= 0.003)
- original gas Free Energy = -37.075303 (-23265.104 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -37.075304 (-23265.104 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -37.075304 (-23265.104 kcal/mol, delta= -0.000)
- original sol Free Energy = -37.075303 (-23265.104 kcal/mol)
- unadjusted DOS sol Free Energy = -37.075304 (-23265.104 kcal/mol)
- model DOS sol Free Energy = -37.075304 (-23265.104 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.085737 kcal/mol ( 53.801 kcal/mol)
- model vibrational DOS enthalpy correction = 0.085737 kcal/mol ( 53.801 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.245 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.245 cal/mol-k)
- original gas Energy = -37.132194 (-23300.804 kcal/mol)
- original gas Enthalpy = -37.042703 (-23244.647 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -37.042682 (-23244.634 kcal/mol, delta= 0.013)
- model DOS gas Enthalpy = -37.042682 (-23244.634 kcal/mol, delta= 0.013)
- original gas Entropy = 0.000109 ( 68.612 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000109 ( 68.690 cal/mol-k,delta= 0.078)
- model DOS gas Entropy = 0.000109 ( 68.690 cal/mol-k,delta= 0.078)
- original gas Free Energy = -37.075303 (-23265.104 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -37.075319 (-23265.114 kcal/mol, delta= -0.010)
- model DOS gas Free Energy = -37.075319 (-23265.114 kcal/mol, delta= -0.010)
- original sol Free Energy = -37.075303 (-23265.104 kcal/mol)
- unadjusted DOS sol Free Energy = -37.075319 (-23265.114 kcal/mol)
- model DOS sol Free Energy = -37.075319 (-23265.114 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.085801 kcal/mol ( 53.841 kcal/mol)
- model vibrational DOS enthalpy correction = 0.085801 kcal/mol ( 53.841 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.490 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.490 cal/mol-k)
- original gas Energy = -37.132194 (-23300.804 kcal/mol)
- original gas Enthalpy = -37.042703 (-23244.647 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -37.042618 (-23244.594 kcal/mol, delta= 0.054)
- model DOS gas Enthalpy = -37.042618 (-23244.594 kcal/mol, delta= 0.054)
- original gas Entropy = 0.000109 ( 68.612 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000110 ( 68.935 cal/mol-k,delta= 0.323)
- model DOS gas Entropy = 0.000110 ( 68.935 cal/mol-k,delta= 0.323)
- original gas Free Energy = -37.075303 (-23265.104 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -37.075371 (-23265.147 kcal/mol, delta= -0.043)
- model DOS gas Free Energy = -37.075371 (-23265.147 kcal/mol, delta= -0.043)
- original sol Free Energy = -37.075303 (-23265.104 kcal/mol)
- unadjusted DOS sol Free Energy = -37.075371 (-23265.147 kcal/mol)
- model DOS sol Free Energy = -37.075371 (-23265.147 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.258
2 0.000 2.793
3 0.000 0.148
4 0.000 1.854
5 0.000 4.052
6 0.000 1.912
7 448.310 3.662
8 498.590 0.004
9 570.520 16.936
10 576.560 11.612
11 715.140 0.921
12 782.420 20.098
13 831.540 0.073
14 865.960 1.476
15 933.540 4.868
16 934.630 25.659
17 936.470 0.631
18 964.210 3.095
19 1017.070 13.813
20 1031.710 4.039
21 1142.360 2.037
22 1152.650 3.462
23 1249.410 0.953
24 1315.190 6.486
25 1415.820 1.569
26 1420.560 13.684
27 1530.270 1.739
28 1555.510 3.283
29 2975.500 4.078
30 2992.190 25.300
31 3014.870 7.295
32 3045.410 92.898
33 3067.600 49.312
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CIUQDSCDWFSTQR-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
735 -278.751 -271.989 -259.763 133.898 -125.865 A + B --> AB "c1[c]cccc1 xyzdata{C -6.68835 -1.32400 0.50352 | C -7.96590 -0.80989 0.28973 | C -8.12256 0.47437 -0.22828 | C -7.00166 1.24444 -0.53271 | C -5.72412 0.73008 -0.31955 | C -5.56747 -0.55422 0.19831 | H -6.56632 -2.32396 0.90831 | H -8.83915 -1.40976 0.52702 | H -9.11784 0.87504 -0.39438 | H -7.12367 2.24504 -0.93601 | H -4.57214 -0.95492 0.36432} ^{1} + [NH2] xyzdata{N -7.74492 -4.66887 1.84104 | H -8.27647 -3.82948 1.50390 | H -6.72667 -4.45473 1.76126} ^{-1} --> Nc1ccccc1 xyzdata{N 9.92335 -1.45674 0.49027 | C 8.53119 -1.37922 0.64171 | C 7.83700 -0.26535 0.15738 | C 6.44412 -0.23607 0.15971 | C 5.72595 -1.33834 0.61413 | C 6.40357 -2.47559 1.06315 | C 7.79761 -2.49226 1.05616 | H 8.38093 0.58455 -0.23241 | H 5.91965 0.64180 -0.21277 | H 4.64340 -1.32245 0.60242 | H 5.84722 -3.34401 1.39538 | H 8.31249 -3.39547 1.37402 | H 10.42038 -2.25256 0.83615 | H 10.41893 -0.71620 0.03640}"
483 15.928 14.190 12.447 0.000 12.447 AB + C --> AC + B "c1ccccc1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> c1[c]cccc1 ^{-1} theory{pspw4} + O theory{pspw4}"
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.