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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;
INChI
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   257  
Energy 298.15K   224  
Atomization Enthalpy 298.15K x216x
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy x185x
Entropy at any temperature   185  
Integrated Heat Capacity integrated heat capacity x185x
Heat Capacity (Cp) Heat capacity x185x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation x23x
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x206x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x204x
Vibrational Intensities  203 
Zero-point energies  204 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x170x
Quadrupole quadrupole  163 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1