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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-1465.780225
Energy at 298.15K-1465.781428
Nuclear repulsion energy364.177507
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/SDD
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 733 660 78.54      
2 A1 453 408 59.63      
3 A1 301 271 7.09      
4 A1 158 142 0.27      
5 A2 198 178 0.00      
6 B1 505 455 163.92      
7 B1 274 247 11.16      
8 B2 827 745 16.32      
9 B2 256 231 15.73      

Unscaled Zero Point Vibrational Energy (zpe) 1852.4 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1667.9 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/SDD
ABC
0.09208 0.06418 0.05214

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.557
O2 0.000 1.383 1.332
O3 0.000 -1.383 1.332
Cl4 1.697 0.000 -0.889
Cl5 -1.697 0.000 -0.889

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.58581.58582.22912.2291
O21.58582.76653.11853.1185
O31.58582.76653.11853.1185
Cl42.22913.11853.11853.3943
Cl52.22913.11853.11853.3943

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 121.447 O2 S1 Cl4 108.485
O2 S1 Cl5 108.485 O3 S1 Cl4 108.485
O3 S1 Cl5 108.485 Cl4 S1 Cl5 99.166
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.222      
2 O -0.591      
3 O -0.591      
4 Cl -0.020      
5 Cl -0.020      


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 -2.546 2.546
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.166 0.000 0.000
y 0.000 -57.543 0.000
z 0.000 0.000 -53.909
Traceless
 xyz
x 7.560 0.000 0.000
y 0.000 -6.505 0.000
z 0.000 0.000 -1.055
Polar
3z2-r2-2.110
x2-y29.377
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.873 0.000 0.000
y 0.000 5.318 0.000
z 0.000 0.000 8.758


<r2> (average value of r2) Å2
<r2> 221.971
(<r2>)1/2 14.899