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

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

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/6-31G(2df,p)
 hartrees
Energy at 0K-1712.400708
Energy at 298.15K-1712.401105
Nuclear repulsion energy332.410389
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/6-31G(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 A 592 582 11.44      
2 A 464 457 35.09      
3 A 206 203 0.31      
4 A 94 93 0.13      
5 B 449 442 150.08      
6 B 231 227 5.44      

Unscaled Zero Point Vibrational Energy (zpe) 1017.9 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1001.6 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/6-31G(2df,p)
ABC
0.19259 0.04421 0.03945

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.437 0.862 0.728
S2 -0.437 -0.862 0.728
Cl3 -0.437 2.099 -0.685
Cl4 0.437 -2.099 -0.685

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.93272.07213.2815
S21.93273.28152.0721
Cl32.07213.28154.2886
Cl43.28152.07214.2886

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 110.002 S2 S1 Cl3 110.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.106      
2 S 0.106      
3 Cl -0.106      
4 Cl -0.106      


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 0.920 0.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.827 0.867 0.000
y 0.867 -50.861 0.000
z 0.000 0.000 -49.148
Traceless
 xyz
x 0.177 0.867 0.000
y 0.867 -1.374 0.000
z 0.000 0.000 1.197
Polar
3z2-r22.394
x2-y21.034
xy0.867
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.519 -0.729 0.000
y -0.729 15.135 0.000
z 0.000 0.000 8.067


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