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All results from a given calculation for SeO2 (Selenium dioxide)

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-2551.881746
Energy at 298.15K-2551.880816
HF Energy-2551.881746
Nuclear repulsion energy192.437417
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/6-311G**
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 1012 1012 16.47      
2 A1 380 380 36.28      
3 B2 1060 1060 123.41      

Unscaled Zero Point Vibrational Energy (zpe) 1225.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1225.9 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/6-311G**
ABC
0.99602 0.28952 0.22432

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.275
O2 0.000 1.349 -0.585
O3 0.000 -1.349 -0.585

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.60031.6003
O21.60032.6982
O31.60032.6982

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 114.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.929      
2 O -0.464      
3 O -0.464      


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 2.910 2.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.626 0.000 0.000
y 0.000 -34.098 0.000
z 0.000 0.000 -28.321
Traceless
 xyz
x 5.584 0.000 0.000
y 0.000 -7.125 0.000
z 0.000 0.000 1.541
Polar
3z2-r23.082
x2-y28.473
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.443 0.000 0.000
y 0.000 5.262 0.000
z 0.000 0.000 3.135


<r2> (average value of r2) Å2
<r2> 55.513
(<r2>)1/2 7.451