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 CH (Methylidyne)

Other names

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   527  
Energy 298.15K   263  
Atomization Enthalpy 298.15K x247x
Atomization Enthalpy 0K x253x
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   477  
HOMO-LUMO Energies HOMO energies   476  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x439  
Internal Coordinates bond lengths bond angles x439x
Products of moments of inertia moments of inertia x444x
Rotational Constants rotational constants x455x
Point Group  458 
Vibrations Vibrational Frequencies vibrations x455x
Vibrational Intensities  463 
Zero-point energies  455 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 242  
Electrostatics Atom charges   275  
Dipole dipole  275 
Quadrupole quadrupole  274 
Polarizability polarizability  259 
Other results Spin   370  
Number of basis functions   43  
Conformations   1  
2015 06 10 17:36