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All results from a given calculation for OCSe (Carbonyl selenide)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-2513.196355
Energy at 298.15K 
HF Energy-2512.610312
Nuclear repulsion energy134.028266
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 MP4/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1909 1838        
2 Σ 647 623        
3 Π 439 423        
3 Π 439 423        

Unscaled Zero Point Vibrational Energy (zpe) 1716.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1653.0 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 MP4/TZVP
B
0.13152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.021
O2 0.000 0.000 -2.200
Se3 0.000 0.000 0.698

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.17891.7187
O21.17892.8976
Se31.71872.8976

picture of Carbonyl selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability