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

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2513.265852
Energy at 298.15K 
HF Energy-2512.673312
Nuclear repulsion energy135.614038
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/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2131 2040 960.62      
2 Σ 668 640 16.36      
3 Π 492 471 0.75      
3 Π 492 471 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 1891.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1810.3 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 CCD/aug-cc-pVTZ
B
0.13477

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

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 -2.167
Se3 0.000 0.000 0.690

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14651.7111
O21.14652.8576
Se31.71112.8576

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