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: BLYP/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 BLYP/6-311+G(3df,2pd)
 hartrees
Energy at 0K-548.703493
Energy at 298.15K-548.704369
HF Energy-548.703493
Nuclear repulsion energy106.154838
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/6-311+G(3df,2pd)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1085 1085 23.41      
2 A1 484 484 22.95      
3 B2 1275 1275 187.26      

Unscaled Zero Point Vibrational Energy (zpe) 1421.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1421.7 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/6-311+G(3df,2pd)
ABC
1.93461 0.33151 0.28302

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.369
O2 0.000 1.261 -0.369
O3 0.000 -1.261 -0.369

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46101.4610
O21.46102.5216
O31.46102.5216

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 119.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2pd) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.579      
2 O -0.289      
3 O -0.289      


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 1.648 1.648
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.269 0.000 0.000
y 0.000 -27.115 0.000
z 0.000 0.000 -23.077
Traceless
 xyz
x 3.827 0.000 0.000
y 0.000 -4.942 0.000
z 0.000 0.000 1.115
Polar
3z2-r22.230
x2-y25.846
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.888 0.000 0.000
y 0.000 5.301 0.000
z 0.000 0.000 3.519


<r2> (average value of r2) Å2
<r2> 44.671
(<r2>)1/2 6.684