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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD/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 QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-2439.149200
Energy at 298.15K 
HF Energy-2438.808659
Nuclear repulsion energy82.008817
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/6-311+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 3127 2982 13.99      
2 A1 1484 1416 2.44      
3 A1 888 847 3.70      
4 B1 957 913 49.04      
5 B2 3227 3077 0.19      
6 B2 938 895 3.92      

Unscaled Zero Point Vibrational Energy (zpe) 5310.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5064.8 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 QCISD/6-311+G(3df,2p)
ABC
9.81853 0.41288 0.39621

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.394
Se2 0.000 0.000 0.362
H3 0.000 0.923 -1.964
H4 0.000 -0.923 -1.964

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75571.08471.0847
Se21.75572.50202.5020
H31.08472.50201.8459
H41.08472.50201.8459

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.693 Se2 C1 H4 121.693
H3 C1 H4 116.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability