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

using model chemistry: HF/3-21G*

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 HF/3-21G*
 hartrees
Energy at 0K-2500.789664
Energy at 298.15K 
HF Energy-2500.789664
Nuclear repulsion energy134.858806
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 HF/3-21G*
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 2205 1991 963.13      
2 Σ 638 576 24.94      
3 Π 520 470 11.49      
3 Π 520 470 11.49      

Unscaled Zero Point Vibrational Energy (zpe) 1941.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1752.7 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 HF/3-21G*
B
0.13332

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.033
O2 0.000 0.000 -2.176
Se3 0.000 0.000 0.694

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14381.7269
O21.14382.8707
Se31.72692.8707

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 HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.573      
2 O -0.484      
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 0.526 0.526
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.176 0.000 0.000
y 0.000 -29.176 0.000
z 0.000 0.000 -30.545
Traceless
 xyz
x 0.684 0.000 0.000
y 0.000 0.684 0.000
z 0.000 0.000 -1.369
Polar
3z2-r2-2.738
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 2.499 0.000 0.000
y 0.000 2.499 0.000
z 0.000 0.000 7.244


<r2> (average value of r2) Å2
<r2> 79.189
(<r2>)1/2 8.899