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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2436.838815
Energy at 298.15K 
HF Energy-2436.559810
Nuclear repulsion energy82.248025
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/6-31G*
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 3172 2989 13.81 122.06 0.12 0.21
2 A1 1520 1432 7.01 16.62 0.43 0.60
3 A1 916 863 0.01 13.91 0.25 0.41
4 B1 971 915 61.12 0.42 0.75 0.86
5 B2 3279 3089 2.32 89.85 0.75 0.86
6 B2 953 898 7.39 4.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5404.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5092.5 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/6-31G*
ABC
9.74156 0.41579 0.39877

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.389
Se2 0.000 0.000 0.360
H3 0.000 0.927 -1.959
H4 0.000 -0.927 -1.959

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74911.08811.0881
Se21.74912.49772.4977
H31.08812.49771.8531
H41.08812.49771.8531

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.618 Se2 C1 H4 121.618
H3 C1 H4 116.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability