3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = CCC[O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 60466
Use id=% instead of esmiles to print other entries.
mformula = C3H7O1
iupac = propan-1-ol anion
PubChem = 1031
PubChem LCSS = 1031
cas = 71-23-8
kegg = C05979
synonyms = 1-propanol; propanol; Propan-1-ol; Propyl alcohol; n-propanol; 71-23-8; n-Propyl alcohol; ethylcarbinol; 1-hydroxypropane; optal; osmosol extra; Propylic alcohol; Propanol-1; 1-Propyl alcohol; n-Propan-1-ol; Propanolen; Propanole; Alcohol, propyl; Propanoli; Ethyl carbinol; Alcool propilico; Alcool propylique; n-Propyl alkohol; Propylowy alkohol; 1-PROPONOL; Albacol; propane-1-ol; Propanole [German]; Propanolen [Dutch]; Propanol, 1-; Propanoli [Italian]; propylalcohol; Propyl alcohol, normal; Caswell No. 709A; FEMA Number 2928; Propyl alcohol (natural); n-Propyl alkohol [German]; Alcool propilico [Italian]; Alcool propylique [French]; Propylowy alkohol [Polish]; MFCD00002941; NSC 30300; n-PrOH; UNII-96F264O9SV; FEMA No. 2928; CCRIS 3202; HSDB 115; Propylan-propyl alcohol; EINECS 200-746-9; UN1274; EPA Pesticide Chemical Code 047502; BRN 1098242; AI3-16115; 142583-61-7; CHEBI:28831; 96F264O9SV; POL; UN 1274; 1-Propanol, anhydrous; 1-Propanol-D1; 1-Propanol, for HPLC; 1-Propanol, ACS reagent; 1-Propanol, for spectroscopy ACS; Ateromixol; 1-Propanol, 99.5%, for analysis; 1 Propanol; 1-Propanol, 99.5%, Extra Dry, AcroSeal(R); Hydroxypropane; 1-Propanol, specified according to the requirements of Ph.Eur.; ethyl methanol; n-propylalcohol; normal propanol; n-Propylalkohol; CCRIS 7209; 3-propanol; nPrOH; HOPr; PrOH; normal propyl alcohol; N-Propanol ACS grade; Policosanol (from rice wax) (oryza sp.); ACMC-1BIKF; n-C3H7OH; 1-Propanol, HPLC Grade; DSSTox_CID_1739; [C]CCO; bmse000446; 1-Propanol, >=99%; EC 200-746-9; 1-$l^{1}-oxidanylpropane; DSSTox_RID_76299; DSSTox_GSID_21739; WLN: Q3; 4-01-00-01413 (Beilstein Handbook Reference); 62309-51-7; KSC356I6N; CHEMBL14687; 1-Propanol, analytical standard; 1-Propanol, JIS special grade; 1-Propanol, >=99%, FG; 1-Propanol, LR, >=99%; DTXSID2021739; 1-Propanol, >=99.80%; BDBM36153; CTK2F6466; KS-00000ULN; Propyl Alcohol (Fragrance Grade); 1-Propanol, 99+%, extra pure; 1-Propanol, anhydrous, 99.7%; 1-Propanol, p.a., 99.5%; ZINC895969; 1-Propanol, AR, >=99.5%; NSC30300; Tox21_302440; 1-Propanol, Spectrophotometric Grade; ANW-36012; LMFA05000101; n-Propanol or propyl alcohol, normal; NSC-30300; STL264225; 1-Propanol, natural, >=98%, FG; 1-Propanol, >=99% (GC), purum; AKOS000249219; 1-Propanol, for HPLC, >=99.5%; 1-Propanol, for HPLC, >=99.9%; DB03175; LS-3067; MCULE-6252105126; 1-Propanol, ACS reagent, >=99.5%; 1-Propanol, HPLC grade, >=99.5%; CAS-71-23-8; 1-Propanol, purum, >=99.0% (GC); NCGC00255163-01; 1-Propanol 100 microg/mL in Acetonitrile; 1-Propanol, SAJ first grade, >=99.0%; Propyl Alcohol (Normal) Reagent Grade ACS; FT-0608280; FT-0608281; FT-0627482; P0491; 1-Propanol, UV HPLC spectroscopic, 99.0%; 2537-EP2269989A1; 2537-EP2269993A1; 2537-EP2269994A1; 2537-EP2269995A1; 2537-EP2270000A1; 2537-EP2270012A1; 2537-EP2270013A1; 2537-EP2272516A2; 2537-EP2272517A1; 2537-EP2272832A1; 2537-EP2272841A1; 2537-EP2272843A1; 2537-EP2272846A1; 2537-EP2272849A1; 2537-EP2274983A1; 2537-EP2275413A1; 2537-EP2275424A1; 2537-EP2275469A1; 2537-EP2277507A1; 2537-EP2277865A1; 2537-EP2277866A1; 2537-EP2280000A1; 2537-EP2280005A1; 2537-EP2281817A1; 2537-EP2281818A1; 2537-EP2281821A1; 2537-EP2284169A1; 2537-EP2284174A1; 2537-EP2286795A1; 2537-EP2287154A1; 2537-EP2287156A1; 2537-EP2287161A1; 2537-EP2287162A1; 2537-EP2287940A1; 2537-EP2289868A1; 2537-EP2289884A1; 2537-EP2289892A1; 2537-EP2289965A1; 2537-EP2292597A1; 2537-EP2292606A1; 2537-EP2292612A2; 2537-EP2295053A1; 2537-EP2298313A1; 2537-EP2298731A1; 2537-EP2298747A1; 2537-EP2298767A1; 2537-EP2298772A1; 2537-EP2298773A1; 2537-EP2298828A1; 2537-EP2301983A1; 2537-EP2305642A2; 2537-EP2305647A1; 2537-EP2305649A1; 2537-EP2305658A1; 2537-EP2305667A2; 2537-EP2305670A1; 2537-EP2305673A1; 2537-EP2305681A1; 2537-EP2305687A1; 2537-EP2308839A1; 2537-EP2308840A1; 2537-EP2308849A1; 2537-EP2308850A1; 2537-EP2308857A1; 2537-EP2308866A1; 2537-EP2308874A1; 2537-EP2308877A1; 2537-EP2308926A1; 2537-EP2309564A1; 2537-EP2311801A1; 2537-EP2311802A1; 2537-EP2311803A1; 2537-EP2311807A1; 2537-EP2311808A1; 2537-EP2311829A1; 2537-EP2311832A1; 2537-EP2311833A1; 2537-EP2311834A1; 2537-EP2311838A1; 2537-EP2314558A1; 2537-EP2314576A1; 2537-EP2314579A1; 2537-EP2314585A1; 2537-EP2314591A1; 2537-EP2371797A1; 2537-EP2371798A1; 2537-EP2371800A1; 2537-EP2371811A2; 2537-EP2371814A1; 2537-EP2374780A1; 2537-EP2374781A1; 2537-EP2377510A1; C05979; Q14985; 27313-EP2269986A1; 27313-EP2269999A1; 27313-EP2272817A1; 27313-EP2275411A2; 27313-EP2275414A1; 27313-EP2280001A1; 27313-EP2281563A1; 27313-EP2281817A1; 27313-EP2281821A1; 27313-EP2287152A2; 27313-EP2287155A1; 27313-EP2287158A1; 27313-EP2292592A1; 27313-EP2295414A1; 27313-EP2298753A1; 27313-EP2298763A1; 27313-EP2298766A1; 27313-EP2298772A1; 27313-EP2301919A1; 27313-EP2305625A1; 27313-EP2305642A2; 27313-EP2305651A1; 27313-EP2305662A1; 27313-EP2305667A2; 27313-EP2305676A1; 27313-EP2305687A1; 27313-EP2308838A1; 27313-EP2308839A1; 27313-EP2308854A1; 27313-EP2308864A1; 27313-EP2308866A1; 27313-EP2308880A1; 27313-EP2311805A1; 27313-EP2311808A1; 27313-EP2311829A1; 27313-EP2311830A1; 27313-EP2314575A1; 27313-EP2314581A1; 27313-EP2371797A1; 27313-EP2371798A1; 27313-EP2374783A1; 27313-EP2377841A1; 27313-EP2380568A1; 28286-EP2272516A2; 28286-EP2275423A1; 28286-EP2277858A1; 28286-EP2277875A2; 28286-EP2280001A1; 28286-EP2289509A2; 28286-EP2289881A1; 28286-EP2289892A1; 28286-EP2292222A1; 28286-EP2292613A1; 28286-EP2292616A1; 28286-EP2295424A1; 28286-EP2295426A1; 28286-EP2295427A1; 28286-EP2295437A1; 28286-EP2298749A1; 28286-EP2298755A1; 28286-EP2298760A1; 28286-EP2298768A1; 28286-EP2298775A1; 28286-EP2302003A1; 28286-EP2305033A1; 28286-EP2305662A1; 28286-EP2305825A1; 28286-EP2308479A2; 28286-EP2308828A2; 28286-EP2308880A1; 28286-EP2311801A1; 28286-EP2311802A1; 28286-EP2311803A1; 28286-EP2311815A1; 28286-EP2311821A1; 28286-EP2311830A1; 28286-EP2314577A1; 28286-EP2314581A1; 28286-EP2371814A1; 28286-EP2380873A1; 33630-EP2298750A1; 33630-EP2311820A1; 136983-EP2275411A2; 136983-EP2292606A1; A837125; J-505102; 1-Propanol, for inorganic trace analysis, >=99.8%; 1-Propanol, B&J Brand (product of Burdick & Jackson); F0001-1829; Z955123580; 1-Propanol, puriss. p.a., Reag. Ph. Eur., >=99.5% (GC); 1-Propanol, United States Pharmacopeia (USP) Reference Standard; n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid]; n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid]; 1-Propanol, Pharmaceutical Secondary Standard; Certified Reference Material; 5VQ; 71-31-8
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 = 60466
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-736804-2021-3-10-20:37:2 (download)
lumo-restricted.cube-736804-2021-3-10-20:37:2 (download)
cosmo.xyz-736804-2021-3-10-20:37:2 (download)
mo_orbital_nwchemarrows-2021-8-4-14-39-126876.out-803463-2021-8-4-15:37:1 (download)
image_resset: api/image_reset/60466
Calculation performed by Eric Bylaska - we24365
Numbers of cpus used for calculation = 4
Calculation walltime = 13415.500000 seconds (0 days 3 hours 43 minutes 35 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60466
iupac = propan-1-ol anion
mformula = C3H7O1
inchi = InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3
inchikey = JAVBBFXUGDCHLZ-UHFFFAOYSA-N
esmiles = CCC[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 = -193.816590 Hartrees
enthalpy correct.= 0.098336 Hartrees
entropy = 70.924 cal/mol-K
solvation energy = -76.684 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.986 kcal/mol
Honig cavity dispersion = 5.630 kcal/mol
ASA solvent accesible surface area = 225.196 Angstrom2
ASA solvent accesible volume = 202.456 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 1.53127
2 Stretch C1 H5 1.09503
3 Stretch C1 H6 1.09430
4 Stretch C1 H7 1.09431
5 Stretch C2 C3 1.56272
6 Stretch C2 H8 1.09523
7 Stretch C2 H9 1.09524
8 Stretch C3 O4 1.33282
9 Stretch C3 H10 1.13655
10 Stretch C3 H11 1.13655
11 Bend C2 C1 H5 112.77424
12 Bend C2 C1 H6 110.89382
13 Bend C2 C1 H7 110.88887
14 Bend H5 C1 H6 107.47470
15 Bend H5 C1 H7 107.47406
16 Bend H6 C1 H7 107.07986
17 Bend C1 C2 C3 114.26136
18 Bend C1 C2 H8 110.37667
19 Bend C1 C2 H9 110.37239
20 Bend C3 C2 H8 107.46833
21 Bend C3 C2 H9 107.47388
22 Bend H8 C2 H9 106.54371
23 Bend C2 C3 O4 115.05396
24 Bend C2 C3 H10 104.27715
25 Bend C2 C3 H11 104.28104
26 Bend O4 C3 H10 114.53657
27 Bend O4 C3 H11 114.53739
28 Bend H10 C3 H11 102.71193
29 Dihedral C1 C2 C3 O4 -179.92987
30 Dihedral C1 C2 C3 H10 53.77325
31 Dihedral C1 C2 C3 H11 -53.62895
32 Dihedral C3 C2 C1 H5 -179.93362
33 Dihedral C3 C2 C1 H6 59.47816
34 Dihedral C3 C2 C1 H7 -59.34975
35 Dihedral O4 C3 C2 H8 -57.09503
36 Dihedral O4 C3 C2 H9 57.23668
37 Dihedral H5 C1 C2 H8 58.82499
38 Dihedral H5 C1 C2 H9 -58.68822
39 Dihedral H6 C1 C2 H8 -61.76323
40 Dihedral H6 C1 C2 H9 -179.27644
41 Dihedral H7 C1 C2 H8 179.40886
42 Dihedral H7 C1 C2 H9 61.89565
43 Dihedral H8 C2 C3 H10 176.60808
44 Dihedral H8 C2 C3 H11 69.20589
45 Dihedral H9 C2 C3 H10 -69.06020
46 Dihedral H9 C2 C3 H11 -176.46239
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60466
iupac = propan-1-ol anion
mformula = C3H7O1
InChI = InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3
smiles = CCC[O]
esmiles = CCC[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
---------- 66.74 eV
---- ----
---- ----
---- ----
--- -- ---
----------
7 - - - -
---- ----
--- -- ---
--- -- ---
- - - - --
- - - - --
---- ----
--- -- ---
----------
---- ----
---- ----
---- ----
-- -- -- -
8 - - - -
---- ----
--- -- ---
--- -- ---
- - - - --
-- -- -- -
6 - - - -
8 - - - -
8 - - - -
---------- LUMO= -0.11 eV
HOMO= -5.55 eV ++++ ++++
++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++++++++++
++++++++++
-25.18 eV ++++++++++
spin eig occ ---------------------------- restricted -25.18 2.00 restricted -20.54 2.00 restricted -17.23 2.00 restricted -15.20 2.00 restricted -12.34 2.00 restricted -11.19 2.00 restricted -10.73 2.00 restricted -10.49 2.00 restricted -9.45 2.00 restricted -9.18 2.00 restricted -8.90 2.00 restricted -5.57 2.00 restricted -5.55 2.00 restricted -0.11 0.00 restricted 0.34 0.00 restricted 0.40 0.00 restricted 0.53 0.00 restricted 1.30 0.00 restricted 1.51 0.00 restricted 1.54 0.00 restricted 1.65 0.00 restricted 1.99 0.00 restricted 2.81 0.00 restricted 2.90 0.00 restricted 3.19 0.00 restricted 3.28 0.00 restricted 3.34 0.00 restricted 3.53 0.00 restricted 3.62 0.00 restricted 3.73 0.00 restricted 3.91 0.00 restricted 4.45 0.00 restricted 4.93 0.00 restricted 5.21 0.00 restricted 5.62 0.00 restricted 5.74 0.00 restricted 5.78 0.00 restricted 6.27 0.00 restricted 7.12 0.00 restricted 7.57 0.00 restricted 7.80 0.00 restricted 7.90 0.00 restricted 8.07 0.00 restricted 8.52 0.00 restricted 8.99 0.00 restricted 9.75 0.00 restricted 11.28 0.00 restricted 11.38 0.00 restricted 12.14 0.00 restricted 12.61 0.00 restricted 13.15 0.00 restricted 13.55 0.00 restricted 14.30 0.00 restricted 15.21 0.00 restricted 15.23 0.00 restricted 15.61 0.00 restricted 15.69 0.00 restricted 15.82 0.00 restricted 15.86 0.00 restricted 16.22 0.00 restricted 16.37 0.00 restricted 17.03 0.00 restricted 17.21 0.00 restricted 17.70 0.00 restricted 18.38 0.00 restricted 19.33 0.00 restricted 20.44 0.00 restricted 21.56 0.00 restricted 21.90 0.00 restricted 23.59 0.00 restricted 24.32 0.00 restricted 26.27 0.00 restricted 27.28 0.00 restricted 27.87 0.00 restricted 28.24 0.00 restricted 29.04 0.00 restricted 29.32 0.00 restricted 30.56 0.00 restricted 31.05 0.00 restricted 31.68 0.00 restricted 31.73 0.00 restricted 32.00 0.00 restricted 32.18 0.00 restricted 32.49 0.00 restricted 32.67 0.00 restricted 33.10 0.00 restricted 33.49 0.00 restricted 34.31 0.00 restricted 34.52 0.00 restricted 34.80 0.00 restricted 36.33 0.00 restricted 37.11 0.00 restricted 37.38 0.00 restricted 38.11 0.00 restricted 39.20 0.00 restricted 39.55 0.00 restricted 39.68 0.00 restricted 40.30 0.00 restricted 40.43 0.00 restricted 40.52 0.00 restricted 41.01 0.00 restricted 41.27 0.00 restricted 42.57 0.00 restricted 43.56 0.00 restricted 44.01 0.00 restricted 44.94 0.00 restricted 46.37 0.00 restricted 46.84 0.00 restricted 49.00 0.00 restricted 50.02 0.00 restricted 59.11 0.00 restricted 59.61 0.00 restricted 66.74 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 33 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 27.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 27.01 4.00 27.00 50.00 26.99 3.99 27.00 100.00 26.86 3.86 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 = 57.851 kcal/mol ( 0.092191) vibrational contribution to enthalpy correction = 59.338 kcal/mol ( 0.094561) vibrational contribution to Entropy = 8.592 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 = 0.094562 kcal/mol ( 59.339 kcal/mol)
- model vibrational DOS enthalpy correction = 0.094556 kcal/mol ( 59.335 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.604 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.594 cal/mol-k)
- original gas Energy = -193.816590 (-121621.745 kcal/mol)
- original gas Enthalpy = -193.718254 (-121560.039 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -193.718253 (-121560.038 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -193.718259 (-121560.042 kcal/mol, delta= -0.003)
- original gas Entropy = 0.000113 ( 70.924 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 70.936 cal/mol-k,delta= 0.012)
- model DOS gas Entropy = 0.000113 ( 70.927 cal/mol-k,delta= 0.003)
- original gas Free Energy = -193.751952 (-121581.185 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -193.751957 (-121581.188 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -193.751958 (-121581.188 kcal/mol, delta= -0.004)
- original sol Free Energy = -193.874156 (-121657.869 kcal/mol)
- unadjusted DOS sol Free Energy = -193.874161 (-121657.872 kcal/mol)
- model DOS sol Free Energy = -193.874162 (-121657.872 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.094578 kcal/mol ( 59.349 kcal/mol)
- model vibrational DOS enthalpy correction = 0.094586 kcal/mol ( 59.354 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.957 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.971 cal/mol-k)
- original gas Energy = -193.816590 (-121621.745 kcal/mol)
- original gas Enthalpy = -193.718254 (-121560.039 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -193.718237 (-121560.028 kcal/mol, delta= 0.011)
- model DOS gas Enthalpy = -193.718229 (-121560.023 kcal/mol, delta= 0.016)
- original gas Entropy = 0.000113 ( 70.924 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.290 cal/mol-k,delta= 0.366)
- model DOS gas Entropy = 0.000114 ( 71.303 cal/mol-k,delta= 0.379)
- original gas Free Energy = -193.751952 (-121581.185 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -193.752109 (-121581.283 kcal/mol, delta= -0.098)
- model DOS gas Free Energy = -193.752107 (-121581.282 kcal/mol, delta= -0.097)
- original sol Free Energy = -193.874156 (-121657.869 kcal/mol)
- unadjusted DOS sol Free Energy = -193.874312 (-121657.967 kcal/mol)
- model DOS sol Free Energy = -193.874311 (-121657.966 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.094529 kcal/mol ( 59.318 kcal/mol)
- model vibrational DOS enthalpy correction = 0.094684 kcal/mol ( 59.415 kcal/mol)
- vibrational DOS Entropy = 0.000015 ( 9.228 cal/mol-k)
- model vibrational DOS Entropy = 0.000015 ( 9.519 cal/mol-k)
- original gas Energy = -193.816590 (-121621.745 kcal/mol)
- original gas Enthalpy = -193.718254 (-121560.039 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -193.718285 (-121560.058 kcal/mol, delta= -0.020)
- model DOS gas Enthalpy = -193.718131 (-121559.961 kcal/mol, delta= 0.077)
- original gas Entropy = 0.000113 ( 70.924 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.560 cal/mol-k,delta= 0.636)
- model DOS gas Entropy = 0.000115 ( 71.851 cal/mol-k,delta= 0.927)
- original gas Free Energy = -193.751952 (-121581.185 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -193.752286 (-121581.394 kcal/mol, delta= -0.210)
- model DOS gas Free Energy = -193.752270 (-121581.384 kcal/mol, delta= -0.199)
- original sol Free Energy = -193.874156 (-121657.869 kcal/mol)
- unadjusted DOS sol Free Energy = -193.874490 (-121658.078 kcal/mol)
- model DOS sol Free Energy = -193.874473 (-121658.068 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.357
2 -0.000 0.760
3 0.000 3.575
4 0.000 3.066
5 0.000 2.249
6 0.000 0.095
7 123.430 0.172
8 192.680 0.180
9 278.250 0.467
10 462.120 1.639
11 743.820 0.008
12 823.440 4.149
13 879.550 0.838
14 986.350 0.573
15 1077.410 7.183
16 1165.480 0.184
17 1181.050 47.369
18 1244.960 0.926
19 1276.070 0.920
20 1284.530 0.572
21 1366.210 7.710
22 1380.990 4.103
23 1460.070 5.847
24 1482.790 0.760
25 1489.630 0.986
26 1502.650 0.205
27 2460.330 89.083
28 2549.730 91.933
29 2985.190 14.153
30 2995.210 5.942
31 3016.830 2.865
32 3031.710 13.389
33 3046.210 17.743
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = JAVBBFXUGDCHLZ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
6536 384.863 375.940 368.478 -329.244 39.234 AB --> A + B "CCCO --> CCC[O] ^{-1} + [H] ^{1}"
6535 384.863 375.940 368.478 -329.244 39.234 AB --> A + B "CCCO --> CCC[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.