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

using model chemistry: MP4/3-21G

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 MP4/3-21G
 hartrees
Energy at 0K-2500.896237
Energy at 298.15K 
HF Energy-2500.583739
Nuclear repulsion energy130.750575
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 MP4/3-21G
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 1748 1695        
2 Σ 618 600        
3 Π 460 446        
3 Π 460 446        

Unscaled Zero Point Vibrational Energy (zpe) 1642.9 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1593.3 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 MP4/3-21G
B
0.12513

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.044
O2 0.000 0.000 -2.257
Se3 0.000 0.000 0.715

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.21311.7587
O21.21312.9718
Se31.75872.9718

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