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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-2440.206039
Energy at 298.15K-2440.202100
HF Energy-2438.527466
Nuclear repulsion energy82.958264
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 HF/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 3322 3130 20.55 121.31 0.12 0.22
2 A1 1624 1530 7.10 3.47 0.62 0.76
3 A1 984 927 17.97 52.77 0.27 0.43
4 B1 1096 1032 56.25 1.60 0.75 0.86
5 B2 3421 3223 1.64 97.91 0.75 0.86
6 B2 998 940 5.79 3.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5721.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5391.2 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 121.971 Se2 C1 H4 121.971
H3 C1 H4 116.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability