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 OCSe (Carbonyl selenide)

1907021335
INChI
InChI=1S/COSe/c2-1-3

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   651  
Energy 298.15K   55  
Atomization Enthalpy 298.15K  14 
Atomization Enthalpy 0K  14 
Entropy (298.15K) entropy  4 
Entropy at any temperature   4  
Integrated Heat Capacity integrated heat capacity  4 
Heat Capacity (Cp) Heat capacity  4 
Nuclear Repulsion Energy   636  
HOMO-LUMO Energies HOMO energies   554  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x628  
Internal Coordinates bond lengths bond angles x628x
Products of moments of inertia moments of inertia x620x
Rotational Constants rotational constants x628x
Point Group  637 
Vibrations Vibrational Frequencies vibrations fun. 623x
Vibrational Intensities  768 
Zero-point energies x623x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   279  
Electronic States Electronic states x 0  
Electrostatics Atom charges   352  
Dipole dipole x473x
Quadrupole quadrupole x383x
Polarizability polarizability  389 
Other results Spin   0  
Number of basis functions   32  
Conformations   1