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

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-548.385480
Energy at 298.15K-548.386258
HF Energy-548.385480
Nuclear repulsion energy99.039959
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 wB97X-D/SDD
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 960 960 5.63 23.79 0.19 0.32
2 A1 426 426 34.97 8.66 0.74 0.85
3 B2 1059 1059 86.06 13.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1221.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1221.9 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 wB97X-D/SDD
ABC
1.38362 0.30755 0.25162

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.436
O2 0.000 1.309 -0.436
O3 0.000 -1.309 -0.436

Atom - Atom Distances (Å)
  S1 O2 O3
S11.57331.5733
O21.57332.6180
O31.57332.6180

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 112.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.066      
2 O -0.533      
3 O -0.533      


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 2.811 2.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.171 0.000 0.000
y 0.000 -29.864 0.000
z 0.000 0.000 -23.570
Traceless
 xyz
x 5.546 0.000 0.000
y 0.000 -7.494 0.000
z 0.000 0.000 1.947
Polar
3z2-r23.895
x2-y28.693
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.468 0.000 0.000
y 0.000 5.552 0.000
z 0.000 0.000 2.367


<r2> (average value of r2) Å2
<r2> 49.043
(<r2>)1/2 7.003