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

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-2513.120055
Energy at 298.15K 
HF Energy-2512.591064
Nuclear repulsion energy135.061639
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/6-311+G(3df,2p)
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 2115 1994 911.20      
2 Σ 654 617 15.28      
3 Π 482 455 0.85      
3 Π 482 455 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 1866.1 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1759.9 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 CCSD/6-311+G(3df,2p)
B
0.13370

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.028
O2 0.000 0.000 -2.175
Se3 0.000 0.000 0.693

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14691.7210
O21.14692.8679
Se31.72102.8679

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