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

using model chemistry: MP4=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-2510.806683
Energy at 298.15K 
HF Energy-2510.311264
Nuclear repulsion energy134.049846
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=FULL/6-31G*
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 1951 1877        
2 Σ 676 650        
3 Π 483 465        
3 Π 483 465        

Unscaled Zero Point Vibrational Energy (zpe) 1797.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1728.0 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=FULL/6-31G*
B
0.13148

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.016
O2 0.000 0.000 -2.203
Se3 0.000 0.000 0.697

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.18691.7131
O21.18692.9001
Se31.71312.9001

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