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

using model chemistry: M06-2X/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/3-21G
 hartrees
Energy at 0K-545.592080
Energy at 298.15K-545.592912
HF Energy-545.592080
Nuclear repulsion energy99.962741
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 M06-2X/3-21G
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 1030 988 2.61 19.17 0.20 0.34
2 A1 449 430 36.06 5.51 0.74 0.85
3 B2 1196 1146 48.80 9.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1337.1 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1281.8 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 M06-2X/3-21G
ABC
1.45946 0.30943 0.25530

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.425
O2 0.000 1.305 -0.425
O3 0.000 -1.305 -0.425

Atom - Atom Distances (Å)
  S1 O2 O3
S11.55741.5574
O21.55742.6100
O31.55742.6100

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 113.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.078      
2 O -0.539      
3 O -0.539      


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 2.447 2.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.698 0.000 0.000
y 0.000 -28.582 0.000
z 0.000 0.000 -22.938
Traceless
 xyz
x 5.062 0.000 0.000
y 0.000 -6.765 0.000
z 0.000 0.000 1.703
Polar
3z2-r23.405
x2-y27.884
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.384 0.000 0.000
y 0.000 4.588 0.000
z 0.000 0.000 1.956


<r2> (average value of r2) Å2
<r2> 48.062
(<r2>)1/2 6.933