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All results from a given calculation for SO2Cl2 (Sulfuryl chloride)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-1468.894417
Energy at 298.15K-1468.896027
Nuclear repulsion energy383.949636
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 BLYP/6-31G**
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 1080 1072 110.27      
2 A1 494 490 86.04      
3 A1 322 320 5.36      
4 A1 172 171 0.01      
5 A2 234 232 0.00      
6 B1 501 497 251.44      
7 B1 306 303 9.33      
8 B2 1312 1301 124.16      
9 B2 309 307 6.51      

Unscaled Zero Point Vibrational Energy (zpe) 2364.8 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 2346.6 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 BLYP/6-31G**
ABC
0.10540 0.06927 0.05705

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.539
O2 0.000 1.298 1.229
O3 0.000 -1.298 1.229
Cl4 1.646 0.000 -0.832
Cl5 -1.646 0.000 -0.832

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.47051.47052.14182.1418
O21.47052.59632.94002.9400
O31.47052.59632.94002.9400
Cl42.14182.94002.94003.2916
Cl52.14182.94002.94003.2916

picture of Sulfuryl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 123.953 O2 S1 Cl4 107.498
O2 S1 Cl5 107.498 O3 S1 Cl4 107.498
O3 S1 Cl5 107.498 Cl4 S1 Cl5 100.425
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.844      
2 O -0.351      
3 O -0.351      
4 Cl -0.071      
5 Cl -0.071      


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 -0.794 0.794
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.767 0.000 0.000
y 0.000 -51.268 0.000
z 0.000 0.000 -48.923
Traceless
 xyz
x 3.328 0.000 0.000
y 0.000 -3.423 0.000
z 0.000 0.000 0.095
Polar
3z2-r20.189
x2-y24.501
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 202.019
(<r2>)1/2 14.213