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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2412.156708
Energy at 298.15K 
HF Energy-2412.050839
Nuclear repulsion energy82.278115
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/STO-3G
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 3362 2931 0.00 63.75 0.14 0.24
2 A1 1669 1455 7.03 26.85 0.62 0.77
3 A1 935 815 0.01 3.94 0.27 0.43
4 B1 987 861 16.20 0.10 0.75 0.86
5 B2 3504 3055 5.65 37.59 0.75 0.86
6 B2 1058 922 0.22 3.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5757.3 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5019.8 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/STO-3G
ABC
9.79606 0.41609 0.39914

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.380
Se2 0.000 0.000 0.361
H3 0.000 0.924 -1.991
H4 0.000 -0.924 -1.991

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74071.10771.1077
Se21.74072.52662.5266
H31.10772.52661.8480
H41.10772.52661.8480

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 123.469 Se2 C1 H4 123.469
H3 C1 H4 113.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability