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: MP2=FULL/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 MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2513.588416
Energy at 298.15K 
HF Energy-2512.588237
Nuclear repulsion energy135.747425
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 MP2=FULL/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 2044 1927 680.72 51.23 0.71 0.83
2 Σ 698 658 5.50 33.13 0.11 0.20
3 Π 483 455 0.04 0.46 0.75 0.86
3 Π 483 455 0.04 0.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1854.3 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1748.0 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 MP2=FULL/6-311+G(3df,2p)
B
0.13491

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.008
O2 0.000 0.000 -2.172
Se3 0.000 0.000 0.689

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.16341.6974
O21.16342.8607
Se31.69742.8607

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