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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-1466.078863
Energy at 298.15K-1466.081260
Nuclear repulsion energy407.106028
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 HF/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 1292 1166 249.86      
2 A1 638 576 146.68      
3 A1 457 412 0.53      
4 A1 235 212 0.03      
5 A2 305 275 0.00      
6 B1 684 617 403.87      
7 B1 435 393 0.56      
8 B2 1546 1395 288.71      
9 B2 400 361 13.52      

Unscaled Zero Point Vibrational Energy (zpe) 2995.2 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2703.5 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 HF/6-31G**
ABC
0.11839 0.07807 0.06475

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.490
O2 0.000 1.238 1.164
O3 0.000 -1.238 1.164
Cl4 1.545 0.000 -0.778
Cl5 -1.545 0.000 -0.778

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.40951.40951.99871.9987
O21.40952.47512.77362.7736
O31.40952.47512.77362.7736
Cl41.99872.77362.77363.0900
Cl51.99872.77362.77363.0900

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 122.802 O2 S1 Cl4 107.679
O2 S1 Cl5 107.679 O3 S1 Cl4 107.679
O3 S1 Cl5 107.679 Cl4 S1 Cl5 101.244
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.242 0.936    
2 O -0.554 -0.417    
3 O -0.554 -0.417    
4 Cl -0.067 -0.051    
5 Cl -0.067 -0.051    


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 -2.152 2.152
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.593 0.000 0.000
y 0.000 -53.357 0.000
z 0.000 0.000 -50.197
Traceless
 xyz
x 6.184 0.000 0.000
y 0.000 -5.462 0.000
z 0.000 0.000 -0.722
Polar
3z2-r2-1.444
x2-y27.764
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.332 0.000 0.000
y 0.000 4.428 0.000
z 0.000 0.000 5.752


<r2> (average value of r2) Å2
<r2> 182.841
(<r2>)1/2 13.522