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

using model chemistry: HF/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 HF/6-311G**
 hartrees
Energy at 0K-2549.433409
Energy at 298.15K-2549.432554
HF Energy-2549.433409
Nuclear repulsion energy197.033535
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 HF/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 1113 1011 30.17 30.31 0.21 0.34
2 A1 429 390 53.64 2.98 0.74 0.85
3 B2 1157 1052 186.32 10.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1349.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1226.4 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 HF/6-311G**
ABC
1.04383 0.30356 0.23517

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.269
O2 0.000 1.318 -0.572
O3 0.000 -1.318 -0.572

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.56301.5630
O21.56302.6351
O31.56302.6351

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 114.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.154      
2 O -0.577      
3 O -0.577      


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 3.264 3.264
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.166 0.000 0.000
y 0.000 -34.973 0.000
z 0.000 0.000 -28.570
Traceless
 xyz
x 6.606 0.000 0.000
y 0.000 -8.106 0.000
z 0.000 0.000 1.500
Polar
3z2-r23.000
x2-y29.808
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.351 0.000 0.000
y 0.000 4.942 0.000
z 0.000 0.000 2.896


<r2> (average value of r2) Å2
<r2> 53.936
(<r2>)1/2 7.344