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 SeO2 (Selenium dioxide)

using model chemistry: PBEPBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/TZVP
 hartrees
Energy at 0K-2551.494396
Energy at 298.15K-2551.493361
HF Energy-2551.494396
Nuclear repulsion energy187.805039
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 PBEPBE/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 A1 886 876 10.27      
2 A1 332 328 22.03      
3 B2 921 911 105.04      

Unscaled Zero Point Vibrational Energy (zpe) 1069.5 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1057.5 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 PBEPBE/TZVP
ABC
0.94599 0.27604 0.21369

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.283
O2 0.000 1.382 -0.601
O3 0.000 -1.382 -0.601

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.63981.6398
O21.63982.7634
O31.63982.7634

picture of Selenium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 O3 114.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.754      
2 O -0.377      
3 O -0.377      


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 2.716 2.716
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.878 0.000 0.000
y 0.000 -34.068 0.000
z 0.000 0.000 -28.481
Traceless
 xyz
x 5.397 0.000 0.000
y 0.000 -6.889 0.000
z 0.000 0.000 1.492
Polar
3z2-r22.983
x2-y28.190
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.366 0.000 0.000
y 0.000 6.045 0.000
z 0.000 0.000 3.565


<r2> (average value of r2) Å2
<r2> 57.441
(<r2>)1/2 7.579