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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-1468.693862
Energy at 298.15K-1468.694551
Nuclear repulsion energy343.589478
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/6-31G
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 830 823 40.48      
2 A1 376 373 47.17      
3 A1 231 230 0.90      
4 A1 106 106 0.15      
5 A2 156 155 0.00      
6 B1 369 367 123.45      
7 B1 214 212 0.01      
8 B2 958 951 39.26      
9 B2 202 200 5.54      

Unscaled Zero Point Vibrational Energy (zpe) 1721.5 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1708.4 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/6-31G
ABC
0.08451 0.05547 0.04519

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.601
O2 0.000 1.427 1.387
O3 0.000 -1.427 1.387
Cl4 1.848 0.000 -0.936
Cl5 -1.848 0.000 -0.936

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.62931.62932.40332.4033
O21.62932.85433.29343.2934
O31.62932.85433.29343.2934
Cl42.40333.29343.29343.6952
Cl52.40333.29343.29343.6952

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 122.307 O2 S1 Cl4 107.971
O2 S1 Cl5 107.971 O3 S1 Cl4 107.971
O3 S1 Cl5 107.971 Cl4 S1 Cl5 100.491
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.900      
2 O -0.366      
3 O -0.366      
4 Cl -0.084      
5 Cl -0.084      


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 -0.139 0.139
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.795 0.000 0.000
y 0.000 -53.228 0.000
z 0.000 0.000 -50.849
Traceless
 xyz
x 2.243 0.000 0.000
y 0.000 -2.905 0.000
z 0.000 0.000 0.662
Polar
3z2-r21.324
x2-y23.432
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> 247.030
(<r2>)1/2 15.717