return to home page

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

All data (experiment and calculated) in the CCCBDB for CDCl3 (trichloromethane-d)

INChI
InChI=1S/CHCl3/c2-1(3)4/h1H

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   322  
Energy 298.15K   10  
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   323  
HOMO-LUMO Energies HOMO energies   323  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  322  
Internal Coordinates bond lengths bond angles  322 
Products of moments of inertia moments of inertia  314 
Rotational Constants rotational constants  322 
Point Group  324 
Vibrations Vibrational Frequencies vibrations x321x
Vibrational Intensities  292 
Zero-point energies x321x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   197  
Dipole dipole  261 
Quadrupole quadrupole  230 
Polarizability polarizability  197 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1