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 H2CO+ (formaldehyde cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   265  
Energy 298.15K   24  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  13 
Entropy at any temperature   13  
Integrated Heat Capacity integrated heat capacity  13 
Heat Capacity (Cp) Heat capacity  13 
Nuclear Repulsion Energy   260  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  244  
Internal Coordinates bond lengths bond angles  244 
Products of moments of inertia moments of inertia x236x
Rotational Constants rotational constants x244x
Point Group  262 
Vibrations Vibrational Frequencies vibrations x1464x
Vibrational Intensities  236 
Zero-point energies x244x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  150 
Quadrupole quadrupole  147 
Polarizability polarizability  151 
Other results Spin   244  
Number of basis functions   58  
Conformations   1  
2015 06 10 17:36