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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-1466.160931
Energy at 298.15K-1466.163344
Nuclear repulsion energy409.501471
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/6-31G(2df,p)
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 1332 1206 215.81      
2 A1 646 585 125.75      
3 A1 460 416 0.03      
4 A1 234 212 0.03      
5 A2 306 277 0.00      
6 B1 675 611 381.20      
7 B1 438 397 0.07      
8 B2 1586 1436 240.88      
9 B2 398 360 6.31      

Unscaled Zero Point Vibrational Energy (zpe) 3037.0 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 2750.0 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/6-31G(2df,p)
ABC
0.11954 0.07914 0.06515

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.494
O2 0.000 1.220 1.161
O3 0.000 -1.220 1.161
Cl4 1.538 0.000 -0.779
Cl5 -1.538 0.000 -0.779

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.39081.39081.99641.9964
O21.39082.44032.76032.7603
O31.39082.44032.76032.7603
Cl41.99642.76032.76033.0755
Cl51.99642.76032.76033.0755

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 122.642 O2 S1 Cl4 107.821
O2 S1 Cl5 107.821 O3 S1 Cl4 107.821
O3 S1 Cl5 107.821 Cl4 S1 Cl5 100.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.853      
2 O -0.324      
3 O -0.324      
4 Cl -0.102      
5 Cl -0.102      


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 -2.048 2.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.165 0.000 0.000
y 0.000 -51.984 0.000
z 0.000 0.000 -48.893
Traceless
 xyz
x 6.274 0.000 0.000
y 0.000 -5.455 0.000
z 0.000 0.000 -0.819
Polar
3z2-r2-1.637
x2-y27.819
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.950 0.000 0.000
y 0.000 5.224 0.000
z 0.000 0.000 6.412


<r2> (average value of r2) Å2
<r2> 180.540
(<r2>)1/2 13.437