return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2515.001461
Energy at 298.15K 
HF Energy-2515.001461
Nuclear repulsion energy135.617436
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/aug-cc-pVTZ
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 2128 2035 853.71 41.78 0.75 0.86
2 Σ 665 637 10.59 22.18 0.05 0.10
3 Π 483 462 0.57 0.35 0.75 0.86
3 Π 483 462 0.57 0.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1879.2 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1797.6 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/aug-cc-pVTZ
B
0.13477

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.021
O2 0.000 0.000 -2.168
Se3 0.000 0.000 0.690

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.14691.7107
O21.14692.8577
Se31.71072.8577

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/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.228      
2 O -0.174      
3 Se 0.403      


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 0.693 0.693
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.908 0.000 0.000
y 0.000 -28.908 0.000
z 0.000 0.000 -29.149
Traceless
 xyz
x 0.120 0.000 0.000
y 0.000 0.120 0.000
z 0.000 0.000 -0.240
Polar
3z2-r2-0.480
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 4.784 0.000 0.000
y 0.000 4.784 0.000
z 0.000 0.000 8.932


<r2> (average value of r2) Å2
<r2> 78.135
(<r2>)1/2 8.839