return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for SeCl (Selenium monochloride)

1907021335
Other names
Selenium chloride;
INChI
InChI=1S/ClSe/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   516  
Energy 298.15K   507  
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   510  
HOMO-LUMO Energies HOMO energies   448  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  525  
Internal Coordinates bond lengths bond angles  525 
Products of moments of inertia moments of inertia  518 
Rotational Constants rotational constants  525 
Point Group  528 
Vibrations Vibrational Frequencies vibrations  524 
Vibrational Intensities  452 
Zero-point energies  524 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   314  
Dipole dipole  386 
Quadrupole quadrupole  340 
Polarizability polarizability  300 
Other results Spin   527  
Number of basis functions   0  
Conformations   1