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

All data (experiment and calculated) in the CCCBDB for CH3CBr3 (1,1,1-tribromoethane)


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   292  
Energy 298.15K   9  
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   293  
HOMO-LUMO Energies HOMO energies   291  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  291  
Internal Coordinates bond lengths bond angles  291 
Products of moments of inertia moments of inertia  280 
Rotational Constants rotational constants  287 
Point Group  294 
Vibrations Vibrational Frequencies vibrations  286 
Vibrational Intensities  276 
Zero-point energies  286 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   193  
Dipole dipole  254 
Quadrupole quadrupole  224 
Polarizability polarizability  193 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1