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

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-548.497197
Energy at 298.15K-548.498123
HF Energy-548.497197
Nuclear repulsion energy107.281707
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/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 1216 1158 41.48 33.52 0.21 0.34
2 A1 522 497 43.90 3.14 0.72 0.84
3 B2 1403 1336 267.48 13.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1570.5 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1495.4 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/6-31+G**
ABC
1.92248 0.34131 0.28985

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.370
O2 0.000 1.243 -0.370
O3 0.000 -1.243 -0.370

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44651.4465
O21.44652.4851
O31.44652.4851

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 118.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.854      
2 O -0.427      
3 O -0.427      


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 2.083 2.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.928 0.000 0.000
y 0.000 -27.816 0.000
z 0.000 0.000 -22.978
Traceless
 xyz
x 4.469 0.000 0.000
y 0.000 -5.863 0.000
z 0.000 0.000 1.394
Polar
3z2-r22.789
x2-y26.888
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.279 0.000 0.000
y 0.000 4.949 0.000
z 0.000 0.000 2.811


<r2> (average value of r2) Å2
<r2> 44.023
(<r2>)1/2 6.635