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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-2437.851091
Energy at 298.15K 
HF Energy-2437.793833
Nuclear repulsion energy81.137913
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 B2PLYP=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 3166 3166 14.26 148.59 0.12 0.21
2 A1 1519 1519 4.39 13.76 0.41 0.59
3 A1 852 852 2.44 18.98 0.37 0.54
4 B1 1001 1001 87.78 0.60 0.75 0.86
5 B2 3273 3273 7.36 104.23 0.75 0.86
6 B2 955 955 11.40 10.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5382.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5382.2 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 B2PLYP=FULL/6-31G
ABC
9.79648 0.40345 0.38749

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.412
Se2 0.000 0.000 0.366
H3 0.000 0.924 -1.982
H4 0.000 -0.924 -1.982

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.77721.08601.0860
Se21.77722.52322.5232
H31.08602.52321.8479
H41.08602.52321.8479

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.704 Se2 C1 H4 121.704
H3 C1 H4 116.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability