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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;
INChI
InChI=1/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

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   164  
Energy 298.15K   151  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  154 
Entropy (298.15K) entropy  156 
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   153  
HOMO-LUMO Energies HOMO energies   146  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles x146x
Products of moments of inertia moments of inertia  147 
Rotational Constants rotational constants  151 
Point Group  152 
Vibrations Vibrational Frequencies vibrations  150 
Vibrational Intensities  149 
Zero-point energies  150 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  134 
Quadrupole quadrupole  128 
Polarizability polarizability  117 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   2 x