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 H2CO- (formaldehyde anion)

1907021335
INChI
InChI=1S/CH2O/c1-2/h1H2/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   1295  
Energy 298.15K   694  
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   1294  
HOMO-LUMO Energies HOMO energies   1121  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1228  
Internal Coordinates bond lengths bond angles  1228 
Products of moments of inertia moments of inertia  1274 
Rotational Constants rotational constants  1291 
Point Group  1296 
Vibrations Vibrational Frequencies vibrations  1286 
Vibrational Intensities  1131 
Zero-point energies  1286 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   79  
Electronic States Electronic states x 0  
Electrostatics Atom charges   780  
Dipole dipole  936 
Quadrupole quadrupole  815 
Polarizability polarizability  808 
Other results Spin   1293  
Number of basis functions   145  
Conformations   2 x