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

All data (experiment and calculated) in the CCCBDB for Se2 (Selenium diatomic)


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   477  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K  361 
Entropy (298.15K) entropy x182x
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity  182 
Heat Capacity (Cp) Heat capacity x182x
Nuclear Repulsion Energy   451  
HOMO-LUMO Energies HOMO energies   450  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x451  
Internal Coordinates bond lengths bond angles x451x
Products of moments of inertia moments of inertia x438x
Rotational Constants rotational constants x449x
Point Group  453 
Vibrations Vibrational Frequencies vibrations x449x
Vibrational Intensities  412 
Zero-point energies x449x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 217  
Electrostatics Atom charges   273  
Dipole dipole  271 
Quadrupole quadrupole  294 
Polarizability polarizability  285 
Other results Spin   236  
Number of basis functions   5  
Diagnostics   5  
Conformations   1