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

using model chemistry: B1B95/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 B1B95/CEP-31G
 hartrees
Energy at 0K-41.838676
Energy at 298.15K-41.839386
Nuclear repulsion energy30.678673
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 B1B95/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 904 866 3.89      
2 A1 381 365 29.21      
3 B2 985 943 75.51      

Unscaled Zero Point Vibrational Energy (zpe) 1134.8 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 1086.6 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 B1B95/CEP-31G
ABC
1.31915 0.29142 0.23869

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.447
O2 0.000 1.345 -0.447
O3 0.000 -1.345 -0.447

Atom - Atom Distances (Å)
  S1 O2 O3
S11.61481.6148
O21.61482.6894
O31.61482.6894

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 112.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.775      
2 O -0.388      
3 O -0.388      


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 2.742 2.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.692 0.000 0.000
y 0.000 -29.117 0.000
z 0.000 0.000 -22.945
Traceless
 xyz
x 5.339 0.000 0.000
y 0.000 -7.299 0.000
z 0.000 0.000 1.960
Polar
3z2-r23.920
x2-y28.425
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.452 0.000 0.000
y 0.000 5.750 0.000
z 0.000 0.000 2.452


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000