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All results from a given calculation for ClSSCl (Disulfur dichloride)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-1714.043401
Energy at 298.15K-1714.043934
Nuclear repulsion energy333.719296
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 548 495 32.46      
2 A 526 476 7.71      
3 A 214 193 0.01      
4 A 94 85 0.46      
5 B 530 479 71.04      
6 B 264 238 5.75      

Unscaled Zero Point Vibrational Energy (zpe) 1087.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 983.4 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 HF/6-311G*
ABC
0.17718 0.04693 0.04151

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.655 0.762 0.751
S2 -0.655 -0.762 0.751
Cl3 0.000 2.052 -0.707
Cl4 0.000 -2.052 -0.707

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S12.01022.05423.2368
S22.01023.23682.0542
Cl32.05423.23684.1049
Cl43.23682.05424.1049

picture of Disulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 Cl4 105.567 S2 S1 Cl3 105.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.163      
2 S 0.163      
3 Cl -0.163      
4 Cl -0.163      


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 1.171 1.171
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.815 0.649 0.000
y 0.649 -54.359 0.000
z 0.000 0.000 -51.691
Traceless
 xyz
x 1.210 0.649 0.000
y 0.649 -2.606 0.000
z 0.000 0.000 1.396
Polar
3z2-r22.791
x2-y22.544
xy0.649
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.414 0.643 0.000
y 0.643 11.070 0.000
z 0.000 0.000 7.111


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