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

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-548.647599
Energy at 298.15K-548.648457
HF Energy-548.647599
Nuclear repulsion energy104.508483
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 BLYP/6-311G**
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 1040 1036 23.22 19.61 0.22 0.36
2 A1 473 471 29.73 5.00 0.72 0.83
3 B2 1215 1210 152.43 9.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1364.0 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1358.7 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 BLYP/6-311G**
ABC
1.85622 0.32225 0.27458

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
O2 0.000 1.279 -0.377
O3 0.000 -1.279 -0.377

Atom - Atom Distances (Å)
  S1 O2 O3
S11.48431.4843
O21.48432.5576
O31.48432.5576

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 118.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.748      
2 O -0.374      
3 O -0.374      


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 1.839 1.839
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.931 0.000 0.000
y 0.000 -27.567 0.000
z 0.000 0.000 -22.672
Traceless
 xyz
x 4.189 0.000 0.000
y 0.000 -5.766 0.000
z 0.000 0.000 1.577
Polar
3z2-r23.153
x2-y26.636
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.867 0.000 0.000
y 0.000 4.627 0.000
z 0.000 0.000 2.431


<r2> (average value of r2) Å2
<r2> 45.525
(<r2>)1/2 6.747