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

using model chemistry: B97D3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311G*
 hartrees
Energy at 0K-548.583873
Energy at 298.15K-548.584747
HF Energy-548.583873
Nuclear repulsion energy105.400775
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 B97D3/6-311G*
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 1073 1073 25.20 19.90 0.22 0.36
2 A1 486 486 30.90 4.88 0.71 0.83
3 B2 1252 1252 163.45 9.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1406.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1406.0 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 B97D3/6-311G*
ABC
1.87862 0.32825 0.27943

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.375
O2 0.000 1.267 -0.375
O3 0.000 -1.267 -0.375

Atom - Atom Distances (Å)
  S1 O2 O3
S11.47191.4719
O21.47192.5341
O31.47192.5341

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 118.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.760      
2 O -0.380      
3 O -0.380      


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 1.818 1.818
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.674 0.000 0.000
y 0.000 -27.235 0.000
z 0.000 0.000 -22.475
Traceless
 xyz
x 4.181 0.000 0.000
y 0.000 -5.660 0.000
z 0.000 0.000 1.479
Polar
3z2-r22.958
x2-y26.561
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.855 0.000 0.000
y 0.000 4.566 0.000
z 0.000 0.000 2.401


<r2> (average value of r2) Å2
<r2> 44.829
(<r2>)1/2 6.695