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: M06-2X/daug-cc-pVDZ

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 M06-2X/daug-cc-pVDZ
 hartrees
Energy at 0K-2514.875668
Energy at 298.15K 
HF Energy-2514.875668
Nuclear repulsion energy135.026435
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 M06-2X/daug-cc-pVDZ
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 2138 2138 874.53 39.89 0.75 0.86
2 Σ 669 669 10.21 20.28 0.05 0.10
3 Π 480 480 1.15 0.28 0.75 0.86
3 Π 480 480 1.15 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1883.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1883.2 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 M06-2X/daug-cc-pVDZ
B
0.13361

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.026
O2 0.000 0.000 -2.177
Se3 0.000 0.000 0.693

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.15061.7192
O21.15062.8697
Se31.71922.8697

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 M06-2X/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.302      
2 O -0.182      
3 Se -0.120      


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 0.593 0.593
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.217 0.000 0.000
y 0.000 -29.217 0.000
z 0.000 0.000 -29.332
Traceless
 xyz
x 0.058 0.000 0.000
y 0.000 0.058 0.000
z 0.000 0.000 -0.115
Polar
3z2-r2-0.230
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 4.654 0.000 0.000
y 0.000 4.654 0.000
z 0.000 0.000 8.780


<r2> (average value of r2) Å2
<r2> 78.824
(<r2>)1/2 8.878