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

using model chemistry: B3LYP/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 B3LYP/3-21G*
 hartrees
Energy at 0K-2503.148947
Energy at 298.15K 
HF Energy-2503.148947
Nuclear repulsion energy133.963767
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 B3LYP/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 2032 1954 506.82      
2 Σ 656 631 4.59      
3 Π 485 466 1.88      
3 Π 485 466 1.88      

Unscaled Zero Point Vibrational Energy (zpe) 1828.6 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1759.2 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 B3LYP/3-21G*
B
0.13140

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.022
O2 0.000 0.000 -2.200
Se3 0.000 0.000 0.698

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.17811.7204
O21.17812.8986
Se31.72042.8986

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 B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.397      
2 O -0.380      
3 Se -0.017      


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 0.797 0.797
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.505 0.000 0.000
y 0.000 -28.505 0.000
z 0.000 0.000 -29.424
Traceless
 xyz
x 0.459 0.000 0.000
y 0.000 0.459 0.000
z 0.000 0.000 -0.919
Polar
3z2-r2-1.837
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 2.514 0.000 0.000
y 0.000 2.514 0.000
z 0.000 0.000 7.383


<r2> (average value of r2) Å2
<r2> 79.573
(<r2>)1/2 8.920