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

using model chemistry: MP3=FULL/6-311G*

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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-2513.378531
Energy at 298.15K 
HF Energy-2512.568342
Nuclear repulsion energy135.440660
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 MP3=FULL/6-311G*
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 2195 2195 978.78      
2 Σ 661 661 15.67      
3 Π 485 485 2.93      
3 Π 485 485 2.93      

Unscaled Zero Point Vibrational Energy (zpe) 1913.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1913.0 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 MP3=FULL/6-311G*
B
0.13446

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.026
O2 0.000 0.000 -2.168
Se3 0.000 0.000 0.691

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14211.7173
O21.14212.8594
Se31.71732.8594

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