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

using model chemistry: PBEPBE/6-31G**

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 PBEPBE/6-31G**
 hartrees
Energy at 0K-2512.218192
Energy at 298.15K 
HF Energy-2512.218192
Nuclear repulsion energy134.626798
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 PBEPBE/6-31G**
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 2053 2025 515.07      
2 Σ 685 676 1.89      
3 Π 483 476 0.89      
3 Π 483 476 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 1851.7 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1826.3 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 PBEPBE/6-31G**
B
0.13266

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.014
O2 0.000 0.000 -2.191
Se3 0.000 0.000 0.695

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.17701.7089
O21.17702.8859
Se31.70892.8859

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
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.369      
2 O -0.279      
3 Se -0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.790 0.790
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.445 0.000 0.000
y 0.000 -28.445 0.000
z 0.000 0.000 -28.813
Traceless
 xyz
x 0.184 0.000 0.000
y 0.000 0.184 0.000
z 0.000 0.000 -0.368
Polar
3z2-r2-0.737
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.945 0.000 0.000
y 0.000 2.945 0.000
z 0.000 0.000 7.854


<r2> (average value of r2) Å2
<r2> 78.834
(<r2>)1/2 8.879