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/6-31+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 LSDA/6-31+G**
 hartrees
Energy at 0K-1464.909944
Energy at 298.15K-1464.911830
Nuclear repulsion energy396.652917
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/6-31+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 1156 1139 144.89      
2 A1 527 519 102.45      
3 A1 375 369 0.43      
4 A1 189 186 0.02      
5 A2 252 248 0.00      
6 B1 557 549 298.43      
7 B1 357 352 1.35      
8 B2 1392 1371 165.54      
9 B2 333 328 5.81      

Unscaled Zero Point Vibrational Energy (zpe) 2568.0 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 2529.5 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/6-31+G**
ABC
0.11189 0.07434 0.06171

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.508
O2 0.000 1.276 1.193
O3 0.000 -1.276 1.193
Cl4 1.580 0.000 -0.800
Cl5 -1.580 0.000 -0.800

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.44871.44872.05132.0513
O21.44872.55282.84592.8459
O31.44872.55282.84592.8459
Cl42.05132.84592.84593.1605
Cl52.05132.84592.84593.1605

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 123.539 O2 S1 Cl4 107.554
O2 S1 Cl5 107.554 O3 S1 Cl4 107.554
O3 S1 Cl5 107.554 Cl4 S1 Cl5 100.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.291      
2 O -0.261      
3 O -0.261      
4 Cl 0.115      
5 Cl 0.115      


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 -1.513 1.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.779 0.000 0.000
y 0.000 -52.375 0.000
z 0.000 0.000 -49.519
Traceless
 xyz
x 5.168 0.000 0.000
y 0.000 -4.726 0.000
z 0.000 0.000 -0.443
Polar
3z2-r2-0.886
x2-y26.596
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.421 0.000 0.000
y 0.000 6.610 0.000
z 0.000 0.000 7.887


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