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

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**
 hartrees
Energy at 0K-2514.902830
Energy at 298.15K 
HF Energy-2514.902830
Nuclear repulsion energy135.580194
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 wB97X-D/6-311G**
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 2144 2050 826.04 24.32 0.45 0.62
2 Σ 669 640 9.27 12.00 0.21 0.35
3 Π 478 457 2.64 0.92 0.75 0.86
3 Π 478 457 2.64 0.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1883.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1801.7 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 wB97X-D/6-311G**
B
0.13469

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.020
O2 0.000 0.000 -2.168
Se3 0.000 0.000 0.690

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14821.7106
O21.14822.8588
Se31.71062.8588

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 wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.191      
2 O -0.188      
3 Se -0.003      


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 0.629 0.629
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.903 0.000 0.000
y 0.000 -28.903 0.000
z 0.000 0.000 -29.056
Traceless
 xyz
x 0.077 0.000 0.000
y 0.000 0.077 0.000
z 0.000 0.000 -0.153
Polar
3z2-r2-0.306
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 2.969 0.000 0.000
y 0.000 2.969 0.000
z 0.000 0.000 8.116


<r2> (average value of r2) Å2
<r2> 78.149
(<r2>)1/2 8.840