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

using model chemistry: CISD/Def2TZVPP

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 CISD/Def2TZVPP
 hartrees
Energy at 0K-2513.189133
Energy at 298.15K 
HF Energy-2512.633645
Nuclear repulsion energy136.066997
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 CISD/Def2TZVPP
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 2191 2191 978.38      
2 Σ 670 670 18.27      
3 Π 505 505 2.25      
3 Π 505 505 2.25      

Unscaled Zero Point Vibrational Energy (zpe) 1935.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1935.9 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 CISD/Def2TZVPP
B
0.13570

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

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 -2.158
Se3 0.000 0.000 0.688

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.13661.7095
O21.13662.8461
Se31.70952.8461

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