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

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G
 hartrees
Energy at 0K-30.889222
Energy at 298.15K 
HF Energy-30.889222
Nuclear repulsion energy24.397464
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 B1B95/CEP-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 1973 1890 620.64      
2 Σ 622 595 3.00      
3 Π 435 417 2.77      
3 Π 435 417 2.77      

Unscaled Zero Point Vibrational Energy (zpe) 1732.5 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 1658.9 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 B1B95/CEP-31G
B
0.12775

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.038
O2 0.000 0.000 -2.231
Se3 0.000 0.000 0.708

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.19341.7459
O21.19342.9393
Se31.74592.9393

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 B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.095      
2 O 0.041      
3 Se 0.054      


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 1.008 1.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.187 0.000 0.000
y 0.000 -25.187 0.000
z 0.000 0.000 -27.794
Traceless
 xyz
x 1.303 0.000 0.000
y 0.000 1.303 0.000
z 0.000 0.000 -2.607
Polar
3z2-r2-5.214
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 1.807 0.000 0.000
y 0.000 1.807 0.000
z 0.000 0.000 8.600


<r2> (average value of r2) Å2
<r2> 53.460
(<r2>)1/2 7.312