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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD/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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-2437.064921
Energy at 298.15K 
HF Energy-2436.739997
Nuclear repulsion energy82.399347
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 CCSD/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 3169 2996 10.11      
2 A1 1490 1408 3.64      
3 A1 938 887 2.00      
4 B1 975 922 46.43      
5 B2 3265 3087 0.73      
6 B2 931 880 3.56      

Unscaled Zero Point Vibrational Energy (zpe) 5384.1 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5090.6 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 CCSD/6-31G(2df,p)
ABC
9.90684 0.41690 0.40007

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.385
Se2 0.000 0.000 0.360
H3 0.000 0.919 -1.964
H4 0.000 -0.919 -1.964

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74501.08591.0859
Se21.74502.49882.4988
H31.08592.49881.8376
H41.08592.49881.8376

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 122.207 Se2 C1 H4 122.207
H3 C1 H4 115.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability