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

using model chemistry: B3PW91/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/CEP-121G
 hartrees
Energy at 0K-41.942599
Energy at 298.15K-41.943316
HF Energy-41.942599
Nuclear repulsion energy30.680812
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 B3PW91/CEP-121G
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 895 857 6.18      
2 A1 382 366 28.51      
3 B2 975 934 90.33      

Unscaled Zero Point Vibrational Energy (zpe) 1126.3 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 1078.2 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 B3PW91/CEP-121G
ABC
1.32824 0.29086 0.23861

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.445
O2 0.000 1.346 -0.445
O3 0.000 -1.346 -0.445

Atom - Atom Distances (Å)
  S1 O2 O3
S11.61411.6141
O21.61412.6920
O31.61412.6920

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 113.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.820      
2 O -0.410      
3 O -0.410      


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 2.681 2.681
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.627 0.000 0.000
y 0.000 -28.897 0.000
z 0.000 0.000 -22.860
Traceless
 xyz
x 5.252 0.000 0.000
y 0.000 -7.154 0.000
z 0.000 0.000 1.902
Polar
3z2-r23.804
x2-y28.271
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.778 0.000 0.000
y 0.000 5.885 0.000
z 0.000 0.000 2.695


<r2> (average value of r2) Å2
<r2> 40.383
(<r2>)1/2 6.355