return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for HCO- (formyl anion)

1907021335
Other names
formate;
INChI
InChI=1S/CHO/c1-2/h1H/q-1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   628  
Energy 298.15K   598  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   607  
HOMO-LUMO Energies HOMO energies   529  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  625  
Internal Coordinates bond lengths bond angles  625 
Products of moments of inertia moments of inertia  617 
Rotational Constants rotational constants  625 
Point Group  626 
Vibrations Vibrational Frequencies vibrations  617 
Vibrational Intensities  541 
Zero-point energies  617 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   367  
Dipole dipole  480 
Quadrupole quadrupole  398 
Polarizability polarizability  395 
Other results Spin   0  
Number of basis functions   105  
Conformations   1