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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-1712.486893
Energy at 298.15K-1712.487161
Nuclear repulsion energy326.085145
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/6-311G*
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 572 562 17.39      
2 A 410 403 44.80      
3 A 204 200 0.87      
4 A 93 91 0.36      
5 B 393 387 172.70      
6 B 226 222 8.98      

Unscaled Zero Point Vibrational Energy (zpe) 948.0 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 932.6 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/6-311G*
ABC
0.18636 0.04233 0.03773

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.441 0.862 0.743
S2 -0.441 -0.862 0.743
Cl3 -0.441 2.155 -0.699
Cl4 0.441 -2.155 -0.699

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.93672.12803.3439
S21.93673.34392.1280
Cl32.12803.34394.3986
Cl43.34392.12804.3986

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 110.621 S2 S1 Cl3 110.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.165      
2 S 0.165      
3 Cl -0.165      
4 Cl -0.165      


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 1.519 1.519
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.816 1.424 0.000
y 1.424 -55.205 0.000
z 0.000 0.000 -51.352
Traceless
 xyz
x 1.462 1.424 0.000
y 1.424 -3.621 0.000
z 0.000 0.000 2.159
Polar
3z2-r24.319
x2-y23.389
xy1.424
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.666 -0.798 0.000
y -0.798 15.609 0.000
z 0.000 0.000 7.567


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