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

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-548.704923
Energy at 298.15K-548.705841
HF Energy-548.704923
Nuclear repulsion energy106.997610
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/cc-pVTZ
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 1164 1125 28.61 23.77 0.18 0.31
2 A1 517 500 30.00 3.45 0.68 0.81
3 B2 1350 1305 194.26 9.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1515.5 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 1464.9 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/cc-pVTZ
ABC
1.90425 0.33993 0.28844

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.372
O2 0.000 1.245 -0.372
O3 0.000 -1.245 -0.372

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45051.4505
O21.45052.4902
O31.45052.4902

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 118.275
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.682      
2 O -0.341      
3 O -0.341      


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 1.811 1.811
CHELPG        
AIM        
ESP 0.000 0.000 1.968 1.968


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.684 0.000 0.000
y 0.000 -26.931 0.000
z 0.000 0.000 -22.498
Traceless
 xyz
x 4.030 0.000 0.000
y 0.000 -5.340 0.000
z 0.000 0.000 1.310
Polar
3z2-r22.620
x2-y26.247
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.230 0.000 0.000
y 0.000 4.514 0.000
z 0.000 0.000 2.762


<r2> (average value of r2) Å2
<r2> 43.830
(<r2>)1/2 6.620