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

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

INChI
InChI=1/Se2/c1-2

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   456  
Energy 298.15K   208  
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   430  
HOMO-LUMO Energies HOMO energies   428  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x430  
Internal Coordinates bond lengths bond angles x430x
Products of moments of inertia moments of inertia x423x
Rotational Constants rotational constants x430x
Point Group  432 
Vibrations Vibrational Frequencies vibrations x430x
Vibrational Intensities  393 
Zero-point energies x430x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 207  
Electrostatics Atom charges   262  
Dipole dipole  262 
Quadrupole quadrupole  289 
Polarizability polarizability  274 
Other results Spin   225  
Number of basis functions   26  
Diagnostics   5  
Conformations   1