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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-70.590879
Energy at 298.15K-70.593210
Nuclear repulsion energy96.434898
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 HF/CEP-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 1259 1130 257.19      
2 A1 629 565 144.06      
3 A1 449 403 1.24      
4 A1 229 206 0.01      
5 A2 297 267 0.00      
6 B1 673 605 392.02      
7 B1 429 386 1.17      
8 B2 1490 1338 303.49      
9 B2 390 350 12.51      

Unscaled Zero Point Vibrational Energy (zpe) 2922.6 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 2624.5 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 HF/CEP-31G*
ABC
0.11526 0.07695 0.06341

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.308
O2 0.000 1.247 0.992
O3 0.000 -1.247 0.992
Cl4 1.556 0.000 -0.982
Cl5 -1.556 0.000 -0.982

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.42191.42192.02182.0218
O21.42192.49392.80602.8060
O31.42192.49392.80602.8060
Cl42.02182.80602.80603.1121
Cl52.02182.80602.80603.1121

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 122.553 O2 S1 Cl4 107.869
O2 S1 Cl5 107.869 O3 S1 Cl4 107.869
O3 S1 Cl5 107.869 Cl4 S1 Cl5 100.644
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.829      
2 O -0.364      
3 O -0.364      
4 Cl -0.050      
5 Cl -0.050      


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 -2.347 2.347
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.928 0.000 0.000
y 0.000 -51.549 0.000
z 0.000 0.000 -47.204
Traceless
 xyz
x 6.449 0.000 0.000
y 0.000 -6.483 0.000
z 0.000 0.000 0.035
Polar
3z2-r20.069
x2-y28.621
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.607 0.000 0.000
y 0.000 4.502 0.000
z 0.000 0.000 6.026


<r2> (average value of r2) Å2
<r2> 107.940
(<r2>)1/2 10.389