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

using model chemistry: B3LYP/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311+G(3df,2pd)
 hartrees
Energy at 0K-548.715953
Energy at 298.15K-548.716874
HF Energy-548.715953
Nuclear repulsion energy107.954314
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 B3LYP/6-311+G(3df,2pd)
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 1178 1136 30.62      
2 A1 519 500 29.04      
3 B2 1377 1328 220.93      

Unscaled Zero Point Vibrational Energy (zpe) 1537.2 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1482.2 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 B3LYP/6-311+G(3df,2pd)
ABC
1.99799 0.34298 0.29273

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2pd)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.363
O2 0.000 1.240 -0.363
O3 0.000 -1.240 -0.363

Atom - Atom Distances (Å)
  S1 O2 O3
S11.43671.4367
O21.43672.4791
O31.43672.4791

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 119.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2pd) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.646      
2 O -0.323      
3 O -0.323      


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 1.702 1.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.018 0.000 0.000
y 0.000 -27.057 0.000
z 0.000 0.000 -22.907
Traceless
 xyz
x 3.964 0.000 0.000
y 0.000 -5.095 0.000
z 0.000 0.000 1.130
Polar
3z2-r22.261
x2-y26.040
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.787 0.000 0.000
y 0.000 4.954 0.000
z 0.000 0.000 3.317


<r2> (average value of r2) Å2
<r2> 43.582
(<r2>)1/2 6.602