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

using model chemistry: CCSD/TZVP

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 CCSD/TZVP
 hartrees
Energy at 0K-2513.156630
Energy at 298.15K 
HF Energy-2512.615805
Nuclear repulsion energy135.086651
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 CCSD/TZVP
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 2114 2018 887.01      
2 Σ 645 615 15.13      
3 Π 464 443 1.30      
3 Π 464 443 1.30      

Unscaled Zero Point Vibrational Energy (zpe) 1843.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1759.6 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 CCSD/TZVP
B
0.13373

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.026
O2 0.000 0.000 -2.176
Se3 0.000 0.000 0.693

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.15011.7184
O21.15012.8685
Se31.71842.8685

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