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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2436.881047
Energy at 298.15K 
HF Energy-2436.588120
Nuclear repulsion energy82.540470
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/6-31+G**
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 3191 2997 14.59 118.02 0.13 0.23
2 A1 1526 1433 5.43 10.15 0.68 0.81
3 A1 924 868 0.27 20.29 0.16 0.28
4 B1 982 922 66.71 0.01 0.75 0.86
5 B2 3301 3100 0.93 93.79 0.75 0.86
6 B2 983 924 8.65 1.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5453.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5121.6 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/6-31+G**
ABC
9.82697 0.41869 0.40158

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.384
Se2 0.000 0.000 0.359
H3 0.000 0.923 -1.952
H4 0.000 -0.923 -1.952

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74311.08331.0833
Se21.74312.48832.4883
H31.08332.48831.8451
H41.08332.48831.8451

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.611 Se2 C1 H4 121.611
H3 C1 H4 116.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability