return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for H2CSe (Selenoformaldehyde)

1907021335
Other names
Methaneselenal;
INChI
InChI=1S/CH2Se/c1-2/h1H2

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   636  
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   636  
HOMO-LUMO Energies HOMO energies   572  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x636  
Internal Coordinates bond lengths bond angles x636x
Products of moments of inertia moments of inertia x629x
Rotational Constants rotational constants x636x
Point Group  637 
Vibrations Vibrational Frequencies vibrations fun. 634x
Vibrational Intensities  570 
Zero-point energies x634x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   456  
Electronic States Electronic states x 0  
Electrostatics Atom charges   373  
Dipole dipole x533x
Quadrupole quadrupole  434 
Polarizability polarizability  444 
Other results Spin   0  
Number of basis functions   34  
Conformations   1