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

using model chemistry: B3LYP/6-31G

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/6-31G
 hartrees
Energy at 0K-548.425599
Energy at 298.15K-548.426324
HF Energy-548.425599
Nuclear repulsion energy96.600485
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/6-31G
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 902 868 4.24 18.40 0.18 0.31
2 A1 390 376 27.90 7.01 0.73 0.84
3 B2 1006 967 60.10 10.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1148.9 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1105.3 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/6-31G
ABC
1.36702 0.28867 0.23834

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.439
O2 0.000 1.351 -0.439
O3 0.000 -1.351 -0.439

Atom - Atom Distances (Å)
  S1 O2 O3
S11.61141.6114
O21.61142.7022
O31.61142.7022

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 113.956
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.954      
2 O -0.477      
3 O -0.477      


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 2.475 2.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.234 0.000 0.000
y 0.000 -29.052 0.000
z 0.000 0.000 -23.319
Traceless
 xyz
x 4.951 0.000 0.000
y 0.000 -6.775 0.000
z 0.000 0.000 1.823
Polar
3z2-r23.647
x2-y27.818
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.599 0.000 0.000
y 0.000 5.348 0.000
z 0.000 0.000 2.391


<r2> (average value of r2) Å2
<r2> 50.702
(<r2>)1/2 7.121