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

using model chemistry: PBE1PBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/3-21G*
 hartrees
Energy at 0K-2539.511520
Energy at 298.15K-2539.510545
HF Energy-2539.511520
Nuclear repulsion energy187.784509
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 PBE1PBE/3-21G*
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 984 945 5.52      
2 A1 348 334 25.34      
3 B2 1054 1012 47.63      

Unscaled Zero Point Vibrational Energy (zpe) 1192.8 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 1144.8 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 PBE1PBE/3-21G*
ABC
0.94127 0.27647 0.21370

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.283
O2 0.000 1.381 -0.602
O3 0.000 -1.381 -0.602

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64011.6401
O21.64012.7612
O31.64012.7612

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 114.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.785      
2 O -0.392      
3 O -0.392      


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 2.573 2.573
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.230 0.000 0.000
y 0.000 -32.646 0.000
z 0.000 0.000 -27.642
Traceless
 xyz
x 4.914 0.000 0.000
y 0.000 -6.210 0.000
z 0.000 0.000 1.296
Polar
3z2-r22.593
x2-y27.416
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.069 0.000 0.000
y 0.000 4.647 0.000
z 0.000 0.000 2.739


<r2> (average value of r2) Å2
<r2> 56.830
(<r2>)1/2 7.539