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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-2512.151217
Energy at 298.15K 
HF Energy-2511.994113
Nuclear repulsion energy135.014771
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 B2PLYP=FULLultrafine/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 2075 1968 583.28 21.73 0.47 0.64
2 Σ 688 652 3.68 16.15 0.22 0.36
3 Π 496 470 1.87 0.54 0.75 0.86
3 Π 496 470 1.87 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1876.6 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 1780.4 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 B2PLYP=FULLultrafine/6-31G*
B
0.13346

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 -2.183
Se3 0.000 0.000 0.693

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.16911.7070
O21.16912.8761
Se31.70702.8761

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 B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.389      
2 O -0.288      
3 Se -0.102      


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 0.702 0.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.687 0.000 0.000
y 0.000 -28.687 0.000
z 0.000 0.000 -29.281
Traceless
 xyz
x 0.297 0.000 0.000
y 0.000 0.297 0.000
z 0.000 0.000 -0.594
Polar
3z2-r2-1.188
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 2.890 0.000 0.000
y 0.000 2.890 0.000
z 0.000 0.000 7.966


<r2> (average value of r2) Å2
<r2> 78.659
(<r2>)1/2 8.869