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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD=FULL/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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-2437.163226
Energy at 298.15K 
HF Energy-2436.740336
Nuclear repulsion energy82.838864
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=FULL/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 3184 2998 10.70      
2 A1 1500 1412 3.52      
3 A1 963 907 2.03      
4 B1 986 928 46.39      
5 B2 3276 3085 0.86      
6 B2 934 880 3.77      

Unscaled Zero Point Vibrational Energy (zpe) 5420.9 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 5104.3 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=FULL/6-31G(2df,p)
ABC
10.00580 0.42142 0.40439

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.376
Se2 0.000 0.000 0.358
H3 0.000 0.914 -1.959
H4 0.000 -0.914 -1.959

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.73441.08401.0840
Se21.73442.49062.4906
H31.08402.49061.8285
H41.08402.49061.8285

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 122.498 Se2 C1 H4 122.498
H3 C1 H4 115.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability