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

using model chemistry: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-2549.857367
Energy at 298.15K-2549.856441
HF Energy-2549.857367
Nuclear repulsion energy192.738632
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 B3PW91/6-31G(2df,p)
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 1026 986 10.39      
2 A1 381 366 23.35      
3 B2 1077 1035 95.92      

Unscaled Zero Point Vibrational Energy (zpe) 1241.8 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1193.9 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 B3PW91/6-31G(2df,p)
ABC
0.97908 0.29265 0.22531

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.342 -0.590
O3 0.000 -1.342 -0.590

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59821.5982
O21.59822.6838
O31.59822.6838

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 114.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.814      
2 O -0.407      
3 O -0.407      


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 2.449 2.449
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.329 0.000 0.000
y 0.000 -32.630 0.000
z 0.000 0.000 -27.883
Traceless
 xyz
x 4.927 0.000 0.000
y 0.000 -6.024 0.000
z 0.000 0.000 1.096
Polar
3z2-r22.193
x2-y27.301
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.976 0.000 0.000
y 0.000 5.204 0.000
z 0.000 0.000 3.627


<r2> (average value of r2) Å2
<r2> 54.883
(<r2>)1/2 7.408