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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-2439.116197
Energy at 298.15K 
HF Energy-2438.809147
Nuclear repulsion energy82.672751
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 CISD/6-311+G(3df,2p)
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 3185 2936 11.87      
2 A1 1516 1397 1.27      
3 A1 936 863 2.95      
4 B1 998 920 53.96      
5 B2 3286 3029 0.04      
6 B2 958 883 3.84      

Unscaled Zero Point Vibrational Energy (zpe) 5439.8 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5014.4 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 CISD/6-311+G(3df,2p)
ABC
9.91369 0.41984 0.40278

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.382
Se2 0.000 0.000 0.359
H3 0.000 0.918 -1.950
H4 0.000 -0.918 -1.950

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74051.08001.0800
Se21.74052.48462.4846
H31.08002.48461.8370
H41.08002.48461.8370

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.737 Se2 C1 H4 121.737
H3 C1 H4 116.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability