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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-2539.910008
Energy at 298.15K-2539.909020
HF Energy-2539.910008
Nuclear repulsion energy187.102451
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 B3PW91/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 965 926 5.00      
2 A1 342 328 24.05      
3 B2 1034 992 45.43      

Unscaled Zero Point Vibrational Energy (zpe) 1170.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1122.9 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 B3PW91/3-21G*
ABC
0.93847 0.27403 0.21210

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.284
O2 0.000 1.387 -0.603
O3 0.000 -1.387 -0.603

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64601.6460
O21.64602.7735
O31.64602.7735

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 114.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.773      
2 O -0.386      
3 O -0.386      


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 2.537 2.537
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.214 0.000 0.000
y 0.000 -32.548 0.000
z 0.000 0.000 -27.570
Traceless
 xyz
x 4.845 0.000 0.000
y 0.000 -6.156 0.000
z 0.000 0.000 1.311
Polar
3z2-r22.621
x2-y27.334
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.066 0.000 0.000
y 0.000 4.674 0.000
z 0.000 0.000 2.751


<r2> (average value of r2) Å2
<r2> 57.089
(<r2>)1/2 7.556