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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-48.240783
Energy at 298.15K 
HF Energy-48.098963
Nuclear repulsion energy19.131359
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 MP2/SDD
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 3115 3007 29.14 153.65 0.13 0.23
2 A1 1500 1448 1.60 13.04 0.50 0.67
3 A1 842 813 4.37 17.87 0.28 0.44
4 B1 998 964 107.48 0.72 0.75 0.86
5 B2 3237 3124 18.22 81.87 0.75 0.86
6 B2 988 954 13.47 5.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5340.0 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5154.7 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 MP2/SDD
ABC
9.52968 0.39303 0.37746

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.432
Se2 0.000 0.000 0.370
H3 0.000 0.937 -2.003
H4 0.000 -0.937 -2.003

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.80201.09711.0971
Se21.80202.55122.5512
H31.09712.55121.8736
H41.09712.55121.8736

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.366 Se2 C1 H4 121.366
H3 C1 H4 117.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability