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

using model chemistry: CID/Def2TZVPP

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 CID/Def2TZVPP
 hartrees
Energy at 0K-2513.184518
Energy at 298.15K 
HF Energy-2512.633746
Nuclear repulsion energy136.170227
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 CID/Def2TZVPP
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 2202 2202 1004.93      
2 Σ 672 672 19.16      
3 Π 507 507 2.26      
3 Π 507 507 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 1944.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1944.0 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 CID/Def2TZVPP
B
0.13591

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.021
O2 0.000 0.000 -2.156
Se3 0.000 0.000 0.688

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.13511.7087
O21.13512.8438
Se31.70872.8438

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