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

using model chemistry: LSDA/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 LSDA/CEP-121G
 hartrees
Energy at 0K-42.076302
Energy at 298.15K-42.076981
HF Energy-42.076302
Nuclear repulsion energy30.300020
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 LSDA/CEP-121G
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 867 867 5.69      
2 A1 358 358 23.34      
3 B2 945 945 88.17      

Unscaled Zero Point Vibrational Energy (zpe) 1085.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1085.1 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 LSDA/CEP-121G
ABC
1.34030 0.28080 0.23216

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.443
O2 0.000 1.370 -0.443
O3 0.000 -1.370 -0.443

Atom - Atom Distances (Å)
  S1 O2 O3
S11.63191.6319
O21.63192.7398
O31.63192.7398

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 114.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.750      
2 O -0.375      
3 O -0.375      


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 2.488 2.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.038 0.000 0.000
y 0.000 -28.864 0.000
z 0.000 0.000 -23.127
Traceless
 xyz
x 4.957 0.000 0.000
y 0.000 -6.781 0.000
z 0.000 0.000 1.824
Polar
3z2-r23.648
x2-y27.826
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.852 0.000 0.000
y 0.000 5.970 0.000
z 0.000 0.000 2.823


<r2> (average value of r2) Å2
<r2> 41.264
(<r2>)1/2 6.424