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

using model chemistry: B1B95/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-2550.047243
Energy at 298.15K-2550.046284
HF Energy-2550.047243
Nuclear repulsion energy191.028109
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 B1B95/6-31+G**
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 996 953 14.98      
2 A1 361 346 27.91      
3 B2 1033 988 135.07      

Unscaled Zero Point Vibrational Energy (zpe) 1195.2 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1143.3 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 B1B95/6-31+G**
ABC
0.97849 0.28562 0.22109

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.358 -0.591
O3 0.000 -1.358 -0.591

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61221.6122
O21.61222.7166
O31.61222.7166

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 114.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.909      
2 O -0.454      
3 O -0.454      


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 2.827 2.827
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.944 0.000 0.000
y 0.000 -34.142 0.000
z 0.000 0.000 -28.732
Traceless
 xyz
x 5.493 0.000 0.000
y 0.000 -6.804 0.000
z 0.000 0.000 1.312
Polar
3z2-r22.624
x2-y28.198
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.816 0.000 0.000
y 0.000 6.166 0.000
z 0.000 0.000 3.752


<r2> (average value of r2) Å2
<r2> 56.216
(<r2>)1/2 7.498