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

using model chemistry: BLYP/TZVP

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 BLYP/TZVP
 hartrees
Energy at 0K-2514.966092
Energy at 298.15K 
HF Energy-2514.966092
Nuclear repulsion energy133.797594
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 BLYP/TZVP
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 1989 1984 611.05 21.54 0.39 0.56
2 Σ 631 630 3.29 14.11 0.25 0.41
3 Π 441 440 0.24 1.15 0.75 0.86
3 Π 441 440 0.24 1.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1750.8 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1746.4 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 BLYP/TZVP
B
0.13114

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.030
O2 0.000 0.000 -2.200
Se3 0.000 0.000 0.699

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.16991.7290
O21.16992.8989
Se31.72902.8989

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 BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.144      
2 O -0.182      
3 Se 0.038      


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 0.964 0.964
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.056 0.000 0.000
y 0.000 -29.056 0.000
z 0.000 0.000 -29.973
Traceless
 xyz
x 0.459 0.000 0.000
y 0.000 0.459 0.000
z 0.000 0.000 -0.918
Polar
3z2-r2-1.836
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 3.057 0.000 0.000
y 0.000 3.057 0.000
z 0.000 0.000 8.836


<r2> (average value of r2) Å2
<r2> 80.035
(<r2>)1/2 8.946