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 CH2+ (methylene 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   1024  
Energy 298.15K   14  
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   1019  
HOMO-LUMO Energies HOMO energies   833  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1002  
Internal Coordinates bond lengths bond angles  1002 
Products of moments of inertia moments of inertia  974 
Rotational Constants rotational constants  988 
Point Group  1023 
Vibrations Vibrational Frequencies vibrations  3448 
Vibrational Intensities  1042 
Zero-point energies  990 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   13  
Electrostatics Atom charges   580  
Dipole dipole  710 
Quadrupole quadrupole  592 
Polarizability polarizability  584 
Other results Spin   1021  
Number of basis functions   161  
Conformations   2 x
2015 06 10 17:36