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

using model chemistry: QCISD(T)=FULL/6-31+G**

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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-2510.831268
Energy at 298.15K 
HF Energy-2510.342835
Nuclear repulsion energy135.060787
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 QCISD(T)=FULL/6-31+G**
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 2051 2051        
2 Σ 688 688        
3 Π 514 514        
3 Π 514 514        

Unscaled Zero Point Vibrational Energy (zpe) 1883.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1883.2 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 QCISD(T)=FULL/6-31+G**
B
0.13353

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.011
O2 0.000 0.000 -2.184
Se3 0.000 0.000 0.692

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.17301.7035
O21.17302.8765
Se31.70352.8765

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