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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-2427.689085
Energy at 298.15K 
HF Energy-2427.453810
Nuclear repulsion energy81.087065
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/3-21G*
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 3137 2974 13.56 116.24 0.11 0.21
2 A1 1548 1467 9.43 20.78 0.42 0.59
3 A1 888 841 0.00 8.06 0.28 0.44
4 B1 986 934 63.16 0.58 0.75 0.86
5 B2 3238 3070 3.89 82.65 0.75 0.86
6 B2 983 932 8.38 5.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5389.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5109.3 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/3-21G*
ABC
9.73793 0.40311 0.38708

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

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 0.927 -1.982
H4 0.000 -0.927 -1.982

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.77811.08811.0881
Se21.77812.52452.5245
H31.08812.52451.8535
H41.08812.52451.8535

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.600 Se2 C1 H4 121.600
H3 C1 H4 116.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability