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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH+ (Methylidyne 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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   287  
Energy 298.15K   232  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x214x
Entropy at any temperature   214  
Integrated Heat Capacity integrated heat capacity x214x
Heat Capacity (Cp) Heat capacity x214x
Nuclear Repulsion Energy   278  
HOMO-LUMO Energies HOMO energies   256  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  263  
Internal Coordinates bond lengths bond angles  263 
Products of moments of inertia moments of inertia  248 
Rotational Constants rotational constants  255 
Point Group  280 
Vibrations Vibrational Frequencies vibrations  259 
Vibrational Intensities  238 
Zero-point energies  256 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 13  
Electrostatics Atom charges   152  
Dipole dipole  150 
Quadrupole quadrupole  146 
Polarizability polarizability  149 
Other results Spin   15  
Number of basis functions   43  
Conformations   1  
2015 06 10 17:36