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

using model chemistry: QCISD/3-21G

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 QCISD/3-21G
 hartrees
Energy at 0K-2500.871223
Energy at 298.15K 
HF Energy-2500.591014
Nuclear repulsion energy131.543693
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 QCISD/3-21G
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 1990 1929 523.04      
2 Σ 606 587 6.39      
3 Π 473 458 3.73      
3 Π 473 458 3.73      

Unscaled Zero Point Vibrational Energy (zpe) 1770.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1716.2 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 QCISD/3-21G
B
0.12682

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.055
O2 0.000 0.000 -2.233
Se3 0.000 0.000 0.712

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.17891.7662
O21.17892.9450
Se31.76622.9450

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