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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-2427.415120
Energy at 298.15K 
HF Energy-2427.258785
Nuclear repulsion energy80.647189
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=FULL/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 3177 3034 13.03 124.42 0.12 0.21
2 A1 1553 1483 4.78 23.47 0.40 0.57
3 A1 866 827 2.00 11.40 0.40 0.57
4 B1 1007 961 96.96 0.09 0.75 0.86
5 B2 3277 3129 7.57 87.84 0.75 0.86
6 B2 994 949 8.89 9.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5437.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5192.0 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=FULL/3-21G
ABC
9.80857 0.39809 0.38256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.422
Se2 0.000 0.000 0.368
H3 0.000 0.923 -1.991
H4 0.000 -0.923 -1.991

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.79021.08461.0846
Se21.79022.53342.5334
H31.08462.53341.8468
H41.08462.53341.8468

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.637 Se2 C1 H4 121.637
H3 C1 H4 116.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability