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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-2427.413339
Energy at 298.15K 
HF Energy-2427.259245
Nuclear repulsion energy81.141986
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CID/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3182 2964 9.79      
2 A1 1556 1449 2.56      
3 A1 898 837 0.52      
4 B1 1007 938 96.80      
5 B2 3275 3051 7.22      
6 B2 993 925 7.27      

Unscaled Zero Point Vibrational Energy (zpe) 5455.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5082.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CID/3-21G
ABC
9.86932 0.40326 0.38743

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.411
Se2 0.000 0.000 0.366
H3 0.000 0.921 -1.985
H4 0.000 -0.921 -1.985

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.77721.08441.0844
Se21.77722.52422.5242
H31.08442.52421.8411
H41.08442.52421.8411

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.909 Se2 C1 H4 121.909
H3 C1 H4 116.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability