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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-2513.008755
Energy at 298.15K 
HF Energy-2512.567801
Nuclear repulsion energy134.924608
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 CCD/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 2146 2050 904.28      
2 Σ 652 623 17.24      
3 Π 479 458 2.91      
3 Π 479 458 2.91      

Unscaled Zero Point Vibrational Energy (zpe) 1878.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1793.9 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 CCD/6-311G**
B
0.13343

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.030
O2 0.000 0.000 -2.177
Se3 0.000 0.000 0.694

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14701.7235
O21.14702.8705
Se31.72352.8705

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