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

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

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/6-31+G**
 hartrees
Energy at 0K-1468.909126
Energy at 298.15K-1468.910727
Nuclear repulsion energy383.859202
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/6-31+G**
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 1069 1063 127.63      
2 A1 488 485 87.63      
3 A1 319 317 4.28      
4 A1 171 170 0.03      
5 A2 235 234 0.00      
6 B1 498 495 255.51      
7 B1 308 306 9.96      
8 B2 1287 1281 149.21      
9 B2 307 306 5.20      

Unscaled Zero Point Vibrational Energy (zpe) 2340.7 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 2328.3 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/6-31+G**
ABC
0.10548 0.06919 0.05701

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.536
O2 0.000 1.298 1.231
O3 0.000 -1.298 1.231
Cl4 1.647 0.000 -0.831
Cl5 -1.647 0.000 -0.831

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.47211.47212.14062.1406
O21.47212.59582.94092.9409
O31.47212.59582.94092.9409
Cl42.14062.94092.94093.2943
Cl52.14062.94092.94093.2943

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 123.682 O2 S1 Cl4 107.542
O2 S1 Cl5 107.542 O3 S1 Cl4 107.542
O3 S1 Cl5 107.542 Cl4 S1 Cl5 100.612
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.462      
2 O -0.293      
3 O -0.293      
4 Cl 0.062      
5 Cl 0.062      


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 -1.144 1.144
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.871 0.000 0.000
y 0.000 -52.733 0.000
z 0.000 0.000 -49.999
Traceless
 xyz
x 4.495 0.000 0.000
y 0.000 -4.298 0.000
z 0.000 0.000 -0.197
Polar
3z2-r2-0.394
x2-y25.862
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> 202.665
(<r2>)1/2 14.236