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

using model chemistry: CID/6-311G*

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 CID/6-311G*
 hartrees
Energy at 0K-2512.962793
Energy at 298.15K 
HF Energy-2512.568667
Nuclear repulsion energy135.471379
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 CID/6-311G*
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 2197 2041 974.75      
2 Σ 659 612 19.21      
3 Π 493 458 4.10      
3 Π 493 458 4.10      

Unscaled Zero Point Vibrational Energy (zpe) 1921.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1785.0 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 CID/6-311G*
B
0.13453

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.028
O2 0.000 0.000 -2.167
Se3 0.000 0.000 0.691

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.13891.7189
O21.13892.8578
Se31.71892.8578

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