return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for COH+ (Carbon Monoxide, protonated)

1907021335
INChI
InChI=1S/CHO/c1-2/h2H/q+1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   491  
Energy 298.15K   439  
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   492  
HOMO-LUMO Energies HOMO energies   428  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  492  
Internal Coordinates bond lengths bond angles  492 
Products of moments of inertia moments of inertia  484 
Rotational Constants rotational constants  492 
Point Group  493 
Vibrations Vibrational Frequencies vibrations  490 
Vibrational Intensities  432 
Zero-point energies  490 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   278  
Dipole dipole  390 
Quadrupole quadrupole  318 
Polarizability polarizability  334 
Other results Spin   0  
Number of basis functions   66  
Conformations   1