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

All data (experiment and calculated) in the CCCBDB for HCOOH (Formic acid)

Other names
Acide formique; Acido formico; Add-F; Ameisensaeure; Aminic acid; Bilorin; Collo-Bueglatt; Collo-Didax; Formic acid; Formic acid, solution; Formira; Formisoton; Formylic acid; Hydrogen carboxylic acid; Kwas metaniowy; Kyselina mravenci; Methanoic acid; Mierenzuur; Myrmicyl; Rcra waste number U123; UN 1779;
INChI
InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)

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   317  
Energy 298.15K   266  
Atomization Enthalpy 298.15K x255x
Atomization Enthalpy 0K x258x
Entropy (298.15K) entropy x223x
Entropy at any temperature   223  
Integrated Heat Capacity integrated heat capacity x223x
Heat Capacity (Cp) Heat capacity x223x
Nuclear Repulsion Energy   259  
HOMO-LUMO Energies HOMO energies   254  
Barriers to Internal Rotation internal rotation x15x
Geometries Cartesians x203  
Internal Coordinates bond lengths bond angles x203x
Products of moments of inertia moments of inertia x234x
Rotational Constants rotational constants x239x
Point Group  240 
Vibrations Vibrational Frequencies vibrations x237x
Vibrational Intensities  219 
Zero-point energies x237x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole x180x
Quadrupole quadrupole x173x
Polarizability polarizability x155x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1