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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-544.503734
Energy at 298.15K-544.504727
HF Energy-544.503734
Nuclear repulsion energy109.312850
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 HF/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 1342 1212 56.64 24.85 0.24 0.39
2 A1 602 543 70.34 2.80 0.75 0.85
3 B2 1575 1422 236.94 9.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1759.4 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1588.0 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 HF/3-21G*
ABC
2.01472 0.35338 0.30064

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.362
O2 0.000 1.221 -0.362
O3 0.000 -1.221 -0.362

Atom - Atom Distances (Å)
  S1 O2 O3
S11.41931.4193
O21.41932.4423
O31.41932.4423

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 118.718
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.001      
2 O -0.500      
3 O -0.500      


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 2.290 2.290
CHELPG 0.000 0.000 2.571 2.571
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.952 0.000 0.000
y 0.000 -28.172 0.000
z 0.000 0.000 -22.291
Traceless
 xyz
x 5.280 0.000 0.000
y 0.000 -7.051 0.000
z 0.000 0.000 1.771
Polar
3z2-r23.542
x2-y28.220
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.524 0.000 0.000
y 0.000 3.536 0.000
z 0.000 0.000 1.692


<r2> (average value of r2) Å2
<r2> 42.706
(<r2>)1/2 6.535