return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-1464.896084
Energy at 298.15K-1464.897956
Nuclear repulsion energy396.477464
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/6-31G*
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 1162 1141 129.22      
2 A1 531 521 102.11      
3 A1 376 369 0.98      
4 A1 189 185 0.02      
5 A2 250 245 0.00      
6 B1 558 548 296.21      
7 B1 353 346 1.39      
8 B2 1412 1386 140.64      
9 B2 335 328 6.91      

Unscaled Zero Point Vibrational Energy (zpe) 2582.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 2534.5 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 LSDA/6-31G*
ABC
0.11175 0.07428 0.06166

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.510
O2 0.000 1.277 1.192
O3 0.000 -1.277 1.192
Cl4 1.581 0.000 -0.801
Cl5 -1.581 0.000 -0.801

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.44791.44792.05402.0540
O21.44792.55482.84662.8466
O31.44792.55482.84662.8466
Cl42.05402.84662.84663.1614
Cl52.05402.84662.84663.1614

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 123.833 O2 S1 Cl4 107.494
O2 S1 Cl5 107.494 O3 S1 Cl4 107.494
O3 S1 Cl5 107.494 Cl4 S1 Cl5 100.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.718      
2 O -0.330      
3 O -0.330      
4 Cl -0.029      
5 Cl -0.029      


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 -1.205 1.205
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.955 0.000 0.000
y 0.000 -51.240 0.000
z 0.000 0.000 -48.769
Traceless
 xyz
x 4.050 0.000 0.000
y 0.000 -3.878 0.000
z 0.000 0.000 -0.172
Polar
3z2-r2-0.343
x2-y25.285
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.379 0.000 0.000
y 0.000 5.171 0.000
z 0.000 0.000 6.743


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