return to home page

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

All data (experiment and calculated) in the CCCBDB for C3H5Cl3 (Propane, 1,2,3-trichloro-)

Other names
1,2,3-Trichloropropane; Allyl trichloride; Glycerol trichlorohydrin; Glyceryl trichlorohydrin; NCI-C60220; Propane, 1,2,3-trichloro-; Trichlorohydrin; Trichloropropane;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   178  
Energy 298.15K   152  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  154 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles x159x
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants  165 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  161 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole  143 
Quadrupole quadrupole  135 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   3  
Conformations   2 x