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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2439.045027
Energy at 298.15K 
HF Energy-2438.793318
Nuclear repulsion energy82.488412
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/6-311G*
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 3175 2950 13.81      
2 A1 1530 1422 2.05      
3 A1 936 870 1.04      
4 B1 992 922 69.61      
5 B2 3277 3045 2.37      
6 B2 974 904 8.83      

Unscaled Zero Point Vibrational Energy (zpe) 5441.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5055.9 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/6-311G*
ABC
9.82374 0.41814 0.40107

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.384
Se2 0.000 0.000 0.359
H3 0.000 0.923 -1.955
H4 0.000 -0.923 -1.955

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74381.08501.0850
Se21.74382.49182.4918
H31.08502.49181.8454
H41.08502.49181.8454

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.745 Se2 C1 H4 121.745
H3 C1 H4 116.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability