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

All data (experiment and calculated) in the CCCBDB for CHCl3 (Chloroform)

Other names
Chloroform; Chloroforme; Cloroformio; Formyl trichloride; Freon 20; Methane trichloride; Methane, trichloro-; Methenyl trichloride; Methyl trichloride; NCI-C02686; R 20; R 20 (refrigerant); Rcra waste number U044; TCM; Trichloormethaan; Trichloromethane; Trichlormethan; Trichloroform; Triclorometano; UN 1888;
INChI
InChI=1/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   232  
Energy 298.15K   204  
Atomization Enthalpy 298.15K x198x
Atomization Enthalpy 0K x204x
Entropy (298.15K) entropy x189x
Entropy at any temperature   189  
Integrated Heat Capacity integrated heat capacity x189x
Heat Capacity (Cp) Heat capacity x189x
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x182  
Internal Coordinates bond lengths bond angles x182x
Products of moments of inertia moments of inertia x190x
Rotational Constants rotational constants x194x
Point Group  195 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  188 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x155x
Quadrupole quadrupole  148 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   34  
Diagnostics   5  
Conformations   1