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 anion)


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      
Energy 0K   272  
Energy 298.15K   234  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  213 
Entropy (298.15K) entropy  215 
Entropy at any temperature   215  
Integrated Heat Capacity integrated heat capacity  215 
Heat Capacity (Cp) Heat capacity  215 
Nuclear Repulsion Energy   264  
HOMO-LUMO Energies HOMO energies   265  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x251  
Internal Coordinates bond lengths bond angles  251 
Products of moments of inertia moments of inertia  255 
Rotational Constants rotational constants  263 
Point Group  266 
Vibrations Vibrational Frequencies vibrations  265 
Vibrational Intensities  248 
Zero-point energies  265 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  157 
Quadrupole quadrupole  154 
Polarizability polarizability  158 
Other results Spin   253  
Number of basis functions   43  
Conformations   1  
2015 06 10 17:36