return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/6-311+G(3df,2pd)

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/6-311+G(3df,2pd)
 hartrees
Energy at 0K-547.298096
Energy at 298.15K-547.299098
HF Energy-547.298096
Nuclear repulsion energy111.363410
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/6-311+G(3df,2pd)
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 1387 1257 58.78      
2 A1 610 553 49.86      
3 B2 1593 1443 347.91      

Unscaled Zero Point Vibrational Energy (zpe) 1795.1 cm-1
Scaled (by 0.906) Zero Point Vibrational Energy (zpe) 1626.3 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/6-311+G(3df,2pd)
ABC
2.11248 0.36567 0.31171

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2pd)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.353
O2 0.000 1.200 -0.353
O3 0.000 -1.200 -0.353

Atom - Atom Distances (Å)
  S1 O2 O3
S11.39291.3929
O21.39292.4009
O31.39292.4009

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 119.049
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2pd) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.908      
2 O -0.454      
3 O -0.454      


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 1.888 1.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.559 0.000 0.000
y 0.000 -27.340 0.000
z 0.000 0.000 -22.831
Traceless
 xyz
x 4.527 0.000 0.000
y 0.000 -5.646 0.000
z 0.000 0.000 1.119
Polar
3z2-r22.238
x2-y26.781
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.602 0.000 0.000
y 0.000 4.262 0.000
z 0.000 0.000 2.910


<r2> (average value of r2) Å2
<r2> 41.776
(<r2>)1/2 6.463