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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-15.852293
Energy at 298.15K 
HF Energy-15.719551
Nuclear repulsion energy13.595495
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/CEP-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 3114 3009 37.56 155.92 0.16 0.28
2 A1 1488 1438 0.67 21.29 0.40 0.57
3 A1 848 820 7.93 26.42 0.43 0.61
4 B1 984 951 121.20 2.51 0.75 0.86
5 B2 3244 3135 22.08 85.27 0.75 0.86
6 B2 997 963 25.63 24.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5337.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5157.8 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 MP2/CEP-31G
ABC
9.37627 0.38843 0.37298

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.441
Se2 0.000 0.000 0.373
H3 0.000 0.944 -2.012
H4 0.000 -0.944 -2.012

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.81311.10391.1039
Se21.81312.56492.5649
H31.10392.56491.8889
H41.10392.56491.8889

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.179 Se2 C1 H4 121.179
H3 C1 H4 117.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability