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

using model chemistry: SVWN/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 SVWN/6-311G*
 hartrees
Energy at 0K-546.887412
Energy at 298.15K-546.888300
HF Energy-546.887412
Nuclear repulsion energy106.259805
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 SVWN/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 1122 1111 27.31 19.04 0.23 0.37
2 A1 491 487 32.49 4.65 0.71 0.83
3 B2 1310 1297 169.30 9.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1461.8 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 1447.7 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 SVWN/6-311G*
ABC
1.90902 0.33364 0.28401

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.372
O2 0.000 1.257 -0.372
O3 0.000 -1.257 -0.372

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46001.4600
O21.46002.5135
O31.46002.5135

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 118.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.732      
2 O -0.366      
3 O -0.366      


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 1.811 1.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.826 0.000 0.000
y 0.000 -27.353 0.000
z 0.000 0.000 -22.616
Traceless
 xyz
x 4.158 0.000 0.000
y 0.000 -5.632 0.000
z 0.000 0.000 1.474
Polar
3z2-r22.948
x2-y26.527
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.868 0.000 0.000
y 0.000 4.449 0.000
z 0.000 0.000 2.389


<r2> (average value of r2) Å2
<r2> 44.428
(<r2>)1/2 6.665