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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-2439.311220
Energy at 298.15K 
HF Energy-2438.889593
Nuclear repulsion energy81.896700
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(T)/cc-pVTZ
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 3113 3034        
2 A1 1465 1428        
3 A1 875 853        
4 B1 944 920        
5 B2 3214 3133        
6 B2 926 903        

Unscaled Zero Point Vibrational Energy (zpe) 5268.2 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 5135.5 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(T)/cc-pVTZ
ABC
9.79656 0.41172 0.39512

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.397
Se2 0.000 0.000 0.362
H3 0.000 0.924 -1.965
H4 0.000 -0.924 -1.965

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75861.08481.0848
Se21.75862.50382.5038
H31.08482.50381.8479
H41.08482.50381.8479

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.600 Se2 C1 H4 121.600
H3 C1 H4 116.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability