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

using model chemistry: SVWN/CEP-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 SVWN/CEP-31G*
 hartrees
Energy at 0K-42.217686
Energy at 298.15K-42.218541
HF Energy-42.217686
Nuclear repulsion energy32.970787
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 SVWN/CEP-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 1081 1081 23.30      
2 A1 465 465 27.65      
3 B2 1258 1258 158.89      

Unscaled Zero Point Vibrational Energy (zpe) 1402.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1402.1 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 SVWN/CEP-31G*
ABC
1.82105 0.32023 0.27234

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.380
O2 0.000 1.283 -0.380
O3 0.000 -1.283 -0.380

Atom - Atom Distances (Å)
  S1 O2 O3
S11.49151.4915
O21.49152.5656
O31.49152.5656

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 118.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.467      
2 O -0.233      
3 O -0.233      


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 1.799 1.799
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.392 0.000 0.000
y 0.000 -26.444 0.000
z 0.000 0.000 -22.127
Traceless
 xyz
x 3.894 0.000 0.000
y 0.000 -5.185 0.000
z 0.000 0.000 1.291
Polar
3z2-r22.581
x2-y26.053
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.992 0.000 0.000
y 0.000 4.765 0.000
z 0.000 0.000 2.601


<r2> (average value of r2) Å2
<r2> 36.710
(<r2>)1/2 6.059