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 CCl- (carbon monochloride anion)

1907021335
INChI
InChI=1S/CCl/c1-2/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   71  
Energy 298.15K   57  
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   58  
HOMO-LUMO Energies HOMO energies   60  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  76  
Internal Coordinates bond lengths bond angles  60 
Products of moments of inertia moments of inertia  56 
Rotational Constants rotational constants  59 
Point Group  62 
Vibrations Vibrational Frequencies vibrations  58 
Vibrational Intensities  249 
Zero-point energies  58 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   28  
Dipole dipole  49 
Quadrupole quadrupole  44 
Polarizability polarizability  198 
Other results Spin   58  
Number of basis functions   68  
Conformations   1