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

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C*V 1Σ
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-2513.262612
Energy at 298.15K-2513.260651
HF Energy-2512.670987
Nuclear repulsion energy135.025539
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/cc-pVTZ
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 2094 2001 786.25      
2 Σ 654 625 11.49      
3 Π 483 462 1.96      
3 Π 483 462 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 1856.9 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 1774.3 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 QCISD/cc-pVTZ
B
0.13360

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

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
C11.14661.7238
O21.14662.8704
Se31.72382.8704

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