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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-2437.066074
Energy at 298.15K 
HF Energy-2436.739848
Nuclear repulsion energy82.247029
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 QCISD/6-31G(2df,p)
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 3163 2997 10.52      
2 A1 1487 1409 4.53      
3 A1 924 875 4.04      
4 B1 975 924 44.38      
5 B2 3259 3087 0.86      
6 B2 928 880 3.60      

Unscaled Zero Point Vibrational Energy (zpe) 5367.9 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5085.6 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 QCISD/6-31G(2df,p)
ABC
9.90420 0.41524 0.39853

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.388
Se2 0.000 0.000 0.361
H3 0.000 0.919 -1.967
H4 0.000 -0.919 -1.967

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74861.08641.0864
Se21.74862.50292.5029
H31.08642.50291.8379
H41.08642.50291.8379

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 122.237 Se2 C1 H4 122.237
H3 C1 H4 115.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability