return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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

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-pVTZ
 hartrees
Energy at 0K-2513.364408
Energy at 298.15K 
HF Energy-2512.670288
Nuclear repulsion energy135.295968
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-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 2077 1990        
2 Σ 667 639        
3 Π 485 465        
3 Π 485 465        

Unscaled Zero Point Vibrational Energy (zpe) 1856.9 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 1778.9 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(T)=FULL/cc-pVTZ
B
0.13410

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.019
O2 0.000 0.000 -2.175
Se3 0.000 0.000 0.692

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.15591.7105
O21.15592.8664
Se31.71052.8664

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