return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-48.120507
Energy at 298.15K 
HF Energy-47.978861
Nuclear repulsion energy19.087534
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/LANL2DZ
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 3116 3001 26.90 148.00 0.12 0.22
2 A1 1496 1441 1.51 14.55 0.44 0.61
3 A1 837 806 4.88 15.30 0.33 0.50
4 B1 993 957 102.01 0.28 0.75 0.86
5 B2 3237 3117 21.31 76.78 0.75 0.86
6 B2 990 954 12.60 4.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5334.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5137.9 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 MP2/LANL2DZ
ABC
9.56282 0.39026 0.37496

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.436
Se2 0.000 0.000 0.372
H3 0.000 0.935 -2.010
H4 0.000 -0.935 -2.010

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.80821.09721.0972
Se21.80822.55902.5590
H31.09722.55901.8704
H41.09722.55901.8704

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.534 Se2 C1 H4 121.534
H3 C1 H4 116.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability