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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/3-21G*
 hartrees
Energy at 0K-2428.970794
Energy at 298.15K 
HF Energy-2428.889917
Nuclear repulsion energy81.374093
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 B2PLYP=FULLultrafine/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 3130 3130 16.20 124.97 0.11 0.21
2 A1 1530 1530 8.94 13.66 0.45 0.62
3 A1 882 882 3.36 20.51 0.29 0.45
4 B1 981 981 65.23 0.00 0.75 0.86
5 B2 3228 3228 4.03 91.55 0.75 0.86
6 B2 963 963 9.44 4.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5356.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5356.8 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 B2PLYP=FULLultrafine/3-21G*
ABC
9.80762 0.40599 0.38985

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.406
Se2 0.000 0.000 0.365
H3 0.000 0.923 -1.979
H4 0.000 -0.923 -1.979

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.77101.08651.0865
Se21.77102.51882.5188
H31.08652.51881.8469
H41.08652.51881.8469

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.797 Se2 C1 H4 121.797
H3 C1 H4 116.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability