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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2513.541791
Energy at 298.15K 
HF Energy-2512.682685
Nuclear repulsion energy135.688123
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(T)=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVQZ
B
0.13488

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.015
O2 0.000 0.000 -2.169
Se3 0.000 0.000 0.690

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.15351.7050
O21.15352.8585
Se31.70502.8585

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