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

using model chemistry: CCD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2484.963093
Energy at 298.15K 
HF Energy-2484.791528
Nuclear repulsion energy135.394927
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/STO-3G
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 2225 2225 301.42      
2 Σ 691 691 17.85      
3 Π 440 440 4.46      
3 Π 440 440 4.46      

Unscaled Zero Point Vibrational Energy (zpe) 1898.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1898.4 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/STO-3G
B
0.13386

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.988
O2 0.000 0.000 -2.191
Se3 0.000 0.000 0.690

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.20281.6784
O21.20282.8812
Se31.67842.8812

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