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

using model chemistry: LSDA/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1465.028869
Energy at 298.15K-1465.030725
Nuclear repulsion energy396.081699
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/6-311G*
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 1161 1142 152.39      
2 A1 521 512 112.28      
3 A1 365 359 2.37      
4 A1 191 187 0.00      
5 A2 253 249 0.00      
6 B1 541 532 319.35      
7 B1 347 342 5.95      
8 B2 1413 1390 165.56      
9 B2 333 327 7.20      

Unscaled Zero Point Vibrational Energy (zpe) 2561.5 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 2519.8 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/6-311G*
ABC
0.11152 0.07411 0.06123

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.519
O2 0.000 1.271 1.193
O3 0.000 -1.271 1.193
Cl4 1.585 0.000 -0.806
Cl5 -1.585 0.000 -0.806

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.43821.43822.06622.0662
O21.43822.54162.85002.8500
O31.43822.54162.85002.8500
Cl42.06622.85002.85003.1709
Cl52.06622.85002.85003.1709

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 124.152 O2 S1 Cl4 107.475
O2 S1 Cl5 107.475 O3 S1 Cl4 107.475
O3 S1 Cl5 107.475 Cl4 S1 Cl5 100.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.803      
2 O -0.326      
3 O -0.326      
4 Cl -0.075      
5 Cl -0.075      


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 -1.204 1.204
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.152 0.000 0.000
y 0.000 -52.831 0.000
z 0.000 0.000 -50.063
Traceless
 xyz
x 4.295 0.000 0.000
y 0.000 -4.223 0.000
z 0.000 0.000 -0.071
Polar
3z2-r2-0.143
x2-y25.679
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.619 0.000 0.000
y 0.000 5.316 0.000
z 0.000 0.000 6.957


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000