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 CCl2- (dichloromethylene anion)

1907021335
INChI
InChI=1S/CCl2/c2-1-3/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   287  
Energy 298.15K   271  
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   290  
HOMO-LUMO Energies HOMO energies   290  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  290  
Internal Coordinates bond lengths bond angles  289 
Products of moments of inertia moments of inertia  281 
Rotational Constants rotational constants  288 
Point Group  294 
Vibrations Vibrational Frequencies vibrations  286 
Vibrational Intensities  261 
Zero-point energies  286 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole  178 
Quadrupole quadrupole  172 
Polarizability polarizability  197 
Other results Spin   289  
Number of basis functions   67  
Conformations   1