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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-2510.755515
Energy at 298.15K 
HF Energy-2510.314505
Nuclear repulsion energy134.418425
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)/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 2069 1991        
2 Σ 675 650        
3 Π 487 468        
3 Π 487 468        

Unscaled Zero Point Vibrational Energy (zpe) 1858.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1788.2 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)/6-31G*
B
0.13230

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

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 -2.192
Se3 0.000 0.000 0.696

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.17121.7166
O21.17122.8879
Se31.71662.8879

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