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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**
 hartrees
Energy at 0K-548.488248
Energy at 298.15K 
HF Energy-548.488248
Nuclear repulsion energy106.216465
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 B3PW91/6-31+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 1154 1108 32.04      
2 A1 504 484 36.12      
3 B2 1341 1287 222.78      

Unscaled Zero Point Vibrational Energy (zpe) 1499.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1439.5 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 B3PW91/6-31+G**
ABC
1.90149 0.33368 0.28386

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.372
O2 0.000 1.257 -0.372
O3 0.000 -1.257 -0.372

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46071.4607
O21.46072.5134
O31.46072.5134

picture of Sulfur dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 118.706
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.793      
2 O -0.397      
3 O -0.397      


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 1.942 1.942
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.918 0.000 0.000
y 0.000 -27.545 0.000
z 0.000 0.000 -22.947
Traceless
 xyz
x 4.328 0.000 0.000
y 0.000 -5.613 0.000
z 0.000 0.000 1.285
Polar
3z2-r22.569
x2-y26.627
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.295 0.000 0.000
y 0.000 5.121 0.000
z 0.000 0.000 2.893


<r2> (average value of r2) Å2
<r2> 44.571
(<r2>)1/2 6.676