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The id(s) for emsiles = [O]C=O theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} are: 41407
Use id=% instead of esmiles to print other entries.
mformula = C1H1O2
iupac = formic acid anion
PubChem = 284
PubChem LCSS = 284
cas = 64-18-6
kegg = C00058
synonyms = formic acid; Methanoic acid; Formylic acid; Aminic acid; 64-18-6; Bilorin; Hydrogen carboxylic acid; Formisoton; Myrmicyl; Formira; Collo-bueglatt; Collo-didax; Acide formique; Add-F; Ameisensaeure; C1 acid; RCRA waste number U123; Spirit of formic acid; Formic acid (natural); Mierenzuur [Dutch]; Mierenzuur; Kwas metaniowy; Acido formico; Ameisensaeure [German]; Kyselina mravenci; Acide formique [French]; Acido formico [Italian]; Kwas metaniowy [Polish]; Kyselina mravenci [Czech]; HCOOH; Ameisensaure; FEMA No. 2487; CCRIS 6039; Sybest; EPA Pesticide Chemical Code 214900; AI3-24237; RCRA waste no. U123; UNII-0YIW783RG1; UN1779; Methanoic acid monomer; HSDB 1646; EINECS 200-579-1; Formicacid; Wonderbond Hardener M 600L; CHEBI:30751; BDAGIHXWWSANSR-UHFFFAOYSA-N; aminate; formylate; methanoate; MFCD00003297; Formic acid [UN1779] [Corrosive]; hydrogen carboxylate; 82069-14-5; FMT; 992-98-3; CH2O2; Oxomethanol; Amasil; forrnic acid; methoic acid; Carboxy Group; Oxocarbinic acid; Metacarbonoic acid; monocarboxylic acid; Hydroxy(oxo)methane; TBF; Formic acid anhydrous; Formic acid, natural; H-COOH; HCO2H; METHOXY, OXO-; FORMIC ACID, ACS; ACMC-1B5TQ; bmse000203; FORMIC ACID 88%; Formic acid, 95-97%; AC1Q77UV; FORMIC ACID LEAD SALT; Formic acid, p.a., 85%; KSC353I1B; Formic Acid (Fragrance Grade); Formic acid, AR, >=90%; Formic acid, AR, >=98%; Formic acid, LR, >=85%; Formic acid, LR, >=98%; FORMIC ACID,COPPER SALT; 0YIW783RG1; AC1L18W7; CHEMBL116736; Formic acid, purum, >=85%; 557-41-5 (zinc salt); Formic Acid (Industrial Grade); 540-69-2 (ammonium salt); 544-17-2 (calcium salt); 556-63-8 (lithium salt); DTXSID2024115; 557-39-1 (magnesium salt); 590-29-4 (potassium salt); 592-89-2 (strontium salt); CTK2F3410; HMDB00142; 3495-36-1 (cesium salt); 3495-35-0 (rubidium salt); 4464-23-7 (cadmium salt); 7360-53-4 (aluminum salt); MolPort-000-871-952; LTBB002135; 141-53-7 (hydrochloride salt); Formic acid, >=95%, FCC, FG; Formic acid, technical grade, 85%; ANW-43808; Formic Acid 88% Reagent Grade ACS; FORMIC ACID 88%, ACS GRADE; FORMIC ACID ACS REAGENT GRADE; Formic acid, ACS reagent, >=96%; STL264243; Formic acid [UN1779] [Corrosive]; Formic acid, reagent grade, >=95%; 544-18-3 (cobalt(+2) salt); 544-19-4 (copper(+2) salt); 811-54-1 (lead(+2) salt); AKOS000269044; Formic acid, ACS reagent, 88-91%; 7056-83-9 (unspecified lead salt); 992-98-3 (thallium(+1) salt); BBV-204470; DB01942; FCH2254418; LS-1540; MCULE-7175589186; RTR-022015; TRA0031519; UN 1779; 3349-06-2 (nickel(+2) salt); Formic acid, ACS reagent, >=96.0%; NCGC00248718-01; 15843-02-4 (unspecified nickel salt); 15907-03-6 (unspecified copper salt); 27115-36-2 (chromium(+3) salt); AN-41866; BP-21436; E236; IN012521; OR034068; OR226737; OR226738; OR226739; OR330691; SC-22724; 70179-79-2 (ammonium[4:1] salt); DB-029851; TR-022015; F0513; F0654; Formic acid, JIS special grade, >=98.0%; Formic acid, Vetec(TM) reagent grade, 95%; FT-0602327; FT-0626533; FT-0668804; FT-0671678; Y1306; Formic acid with more than 85% acid by mass; C00058; Formic acid, SAJ first grade, 88.0-89.5%; InChI=1/CH2O2/c2-1-3/h1H,(H,2,3; 68134-59-8 (unspecified copper-nickel salt); Formic acid solution, BioUltra, 1.0 M in H2O; 68310-83-8 (unspecified copper-ammonium salt); A834666; Formic acid, p.a., ACS reagent, 98.0-100.0%; I14-8126; F1908-0082; 63182-21-8 (chromium(+3)-hydrochloride[4:1:1] salt); Formate standard for IC, 1.000 g/L in H2O, analytical standard; Formic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=98%; Formic acid, United States Pharmacopeia (USP) Reference Standard; Formate, Ion chromatography standard solution, Specpure?, HCO2? 1000 ?g/ml; Formic acid, puriss., meets analytical specifications of DAC, FCC, 98.0-100%; 8006-93-7
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 = 41407
NWOutput = Link to NWChem Output (download)
Datafiles:
image_resset: api/image_reset/41407
Calculation performed by node036.local
Numbers of cpus used for calculation = 240
Calculation walltime = 14.100000 seconds (0 days 0 hours 0 minutes 14 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 41407
iupac = formic acid anion
mformula = C1H1O2
inchi = InChI=1S/CHO2/c2-1-3/h1H
inchikey = JRCLCXAVSVCEQC-UHFFFAOYSA-N
esmiles = [O]C=O theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)}
calculation_type = ovc
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -188.876988 Hartrees
enthalpy correct.= 0.023813 Hartrees
entropy = 58.326 cal/mol-K
solvation energy = -73.874 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.666 kcal/mol
Honig cavity dispersion = 4.032 kcal/mol
ASA solvent accesible surface area = 161.291 Angstrom2
ASA solvent accesible volume = 154.980 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 4
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.25150
2 Stretch C1 O3 1.25150
3 Stretch C1 H4 1.13415
4 Bend O2 C1 O3 130.41393
5 Bend O2 C1 H4 114.79289
6 Bend O3 C1 H4 114.79318
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 41407
iupac = formic acid anion
mformula = C1H1O2
InChI = InChI=1S/CHO2/c2-1-3/h1H
smiles = [O]C=O
esmiles = [O]C=O theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)}
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.56 eV
---- ----
--- -- ---
----------
--- -- ---
---------- LUMO= 4.86 eV
HOMO= -5.09 eV +++ ++ +++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-31.54 eV ++++++++++
spin eig occ ---------------------------- restricted -31.54 2.00 restricted -28.93 2.00 restricted -15.08 2.00 restricted -11.72 2.00 restricted -10.61 2.00 restricted -9.31 2.00 restricted -5.67 2.00 restricted -5.12 2.00 restricted -5.09 2.00 restricted 4.86 0.00 restricted 6.81 0.00 restricted 6.82 0.00 restricted 6.96 0.00 restricted 8.64 0.00 restricted 11.54 0.00 restricted 11.77 0.00 restricted 11.90 0.00 restricted 12.33 0.00 restricted 13.03 0.00 restricted 14.56 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 0.00 6.00 50.00 6.00 0.00 6.00 100.00 6.00 0.00 6.00 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 = 12.481 kcal/mol ( 0.019890) vibrational contribution to enthalpy correction = 12.574 kcal/mol ( 0.020038) vibrational contribution to Entropy = 0.386 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 = 0.020038 kcal/mol ( 12.574 kcal/mol)
- model vibrational DOS enthalpy correction = 0.020038 kcal/mol ( 12.574 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.387 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.387 cal/mol-k)
- original gas Energy = -188.876988 (-118522.098 kcal/mol)
- original gas Enthalpy = -188.853175 (-118507.156 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -188.853175 (-118507.156 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -188.853175 (-118507.156 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000093 ( 58.326 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000093 ( 58.326 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000093 ( 58.326 cal/mol-k,delta= 0.000)
- original gas Free Energy = -188.880888 (-118524.545 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -188.880888 (-118524.546 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -188.880888 (-118524.546 kcal/mol, delta= -0.000)
- original sol Free Energy = -188.998613 (-118598.419 kcal/mol)
- unadjusted DOS sol Free Energy = -188.998613 (-118598.419 kcal/mol)
- model DOS sol Free Energy = -188.998613 (-118598.419 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.020041 kcal/mol ( 12.576 kcal/mol)
- model vibrational DOS enthalpy correction = 0.020041 kcal/mol ( 12.576 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.394 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.394 cal/mol-k)
- original gas Energy = -188.876988 (-118522.098 kcal/mol)
- original gas Enthalpy = -188.853175 (-118507.156 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -188.853173 (-118507.154 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -188.853173 (-118507.154 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000093 ( 58.326 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000093 ( 58.333 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000093 ( 58.333 cal/mol-k,delta= 0.007)
- original gas Free Energy = -188.880888 (-118524.545 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -188.880889 (-118524.546 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -188.880889 (-118524.546 kcal/mol, delta= -0.001)
- original sol Free Energy = -188.998613 (-118598.419 kcal/mol)
- unadjusted DOS sol Free Energy = -188.998614 (-118598.420 kcal/mol)
- model DOS sol Free Energy = -188.998614 (-118598.420 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.020048 kcal/mol ( 12.580 kcal/mol)
- model vibrational DOS enthalpy correction = 0.020048 kcal/mol ( 12.580 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.417 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.417 cal/mol-k)
- original gas Energy = -188.876988 (-118522.098 kcal/mol)
- original gas Enthalpy = -188.853175 (-118507.156 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -188.853165 (-118507.149 kcal/mol, delta= 0.006)
- model DOS gas Enthalpy = -188.853165 (-118507.149 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000093 ( 58.326 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000093 ( 58.356 cal/mol-k,delta= 0.030)
- model DOS gas Entropy = 0.000093 ( 58.356 cal/mol-k,delta= 0.030)
- original gas Free Energy = -188.880888 (-118524.545 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -188.880892 (-118524.548 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -188.880892 (-118524.548 kcal/mol, delta= -0.003)
- original sol Free Energy = -188.998613 (-118598.419 kcal/mol)
- unadjusted DOS sol Free Energy = -188.998617 (-118598.422 kcal/mol)
- model DOS sol Free Energy = -188.998617 (-118598.422 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.212
2 -0.000 0.682
3 -0.000 1.269
4 0.000 1.098
5 0.000 0.975
6 0.000 1.526
7 744.080 1.507
8 1041.950 0.166
9 1337.670 10.412
10 1374.490 1.050
11 1649.550 58.732
12 2587.330 42.370
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = JRCLCXAVSVCEQC-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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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:
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