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

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

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/cc-pVDZ
 hartrees
Energy at 0K-2513.035682
Energy at 298.15K 
HF Energy-2512.560281
Nuclear repulsion energy133.853093
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/cc-pVDZ
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 2052 1977        
2 Σ 657 633        
3 Π 463 446        
3 Π 463 446        

Unscaled Zero Point Vibrational Energy (zpe) 1817.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1750.4 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(T)=FULL/cc-pVDZ
B
0.13126

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

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 -2.198
Se3 0.000 0.000 0.699

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.16761.7295
O21.16762.8971
Se31.72952.8971

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