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

using model chemistry: MP3/daug-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 MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-2513.269547
Energy at 298.15K 
HF Energy-2512.674027
Nuclear repulsion energy135.875443
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/daug-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 2174 2174 1020.99      
2 Σ 675 675 14.99      
3 Π 495 495 0.67      
3 Π 495 495 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 1919.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1919.2 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 MP3/daug-cc-pVTZ
B
0.13530

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.020
O2 0.000 0.000 -2.163
Se3 0.000 0.000 0.689

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14271.7089
O21.14272.8516
Se31.70892.8516

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