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

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-546.826089
Energy at 298.15K-546.826966
Nuclear repulsion energy105.609121
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 LSDA/6-31+G**
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 1115 1099 26.66      
2 A1 479 471 30.14      
3 B2 1299 1280 195.14      

Unscaled Zero Point Vibrational Energy (zpe) 1446.5 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 1424.8 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 LSDA/6-31+G**
ABC
1.88005 0.32986 0.28062

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.374
O2 0.000 1.264 -0.374
O3 0.000 -1.264 -0.374

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46911.4691
O21.46912.5279
O31.46912.5279

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 118.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.721      
2 O -0.361      
3 O -0.361      


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 1.838 1.838
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.179 0.000 0.000
y 0.000 -27.468 0.000
z 0.000 0.000 -23.138
Traceless
 xyz
x 4.124 0.000 0.000
y 0.000 -5.309 0.000
z 0.000 0.000 1.185
Polar
3z2-r22.371
x2-y26.288
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.373 0.000 0.000
y 0.000 5.297 0.000
z 0.000 0.000 3.060


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000