National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3COOH (Acetic acid)

Other names
Acetasol; Acetic acid; Acetic acid, glacial; Acide acetique; Acido acetico; Azijnzuur; component of Aci-Jel; Essigsaeure; Ethanoic acid; Ethylic acid; Glacial acetic acid; Kyselina octova; Methanecarboxylic acid; Octowy kwas; Vinegar acid; UN 2789; UN 2790;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   280  
Energy 298.15K   213  
Atomization Enthalpy 298.15K x205x
Atomization Enthalpy 0K x207x
Entropy (298.15K) entropy x174x
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity x174x
Heat Capacity (Cp) Heat capacity x174x
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation x575x
Geometries Cartesians  207  
Internal Coordinates bond lengths bond angles x207x
Products of moments of inertia moments of inertia x225x
Rotational Constants rotational constants x228x
Point Group  230 
Vibrations Vibrational Frequencies vibrations x4032x
Vibrational Intensities  241 
Zero-point energies  224 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole x200x
Quadrupole quadrupole  183 
Polarizability polarizability  162 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36