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

using model chemistry: LSDA/6-31G

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
 hartrees
Energy at 0K-1712.257221
Energy at 298.15K-1712.257241
Nuclear repulsion energy304.872069
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
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 495 485 9.97      
2 A 385 377 23.07      
3 A 164 161 0.32      
4 A 76 74 0.62      
5 B 386 378 100.18      
6 B 179 175 3.68      

Unscaled Zero Point Vibrational Energy (zpe) 842.1 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 825.0 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 LSDA/6-31G
ABC
0.16387 0.03693 0.03310

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.481 0.927 0.787
S2 -0.481 -0.927 0.787
Cl3 -0.481 2.302 -0.740
Cl4 0.481 -2.302 -0.740

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S12.08822.26893.5713
S22.08823.57132.2689
Cl32.26893.57134.7032
Cl43.57132.26894.7032

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 110.031 S2 S1 Cl3 110.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.138      
2 S 0.138      
3 Cl -0.138      
4 Cl -0.138      


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 1.728 1.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.852 1.626 0.000
y 1.626 -56.128 0.000
z 0.000 0.000 -51.205
Traceless
 xyz
x 1.815 1.626 0.000
y 1.626 -4.600 0.000
z 0.000 0.000 2.785
Polar
3z2-r25.570
x2-y24.276
xy1.626
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.957 -1.142 0.000
y -1.142 17.671 0.000
z 0.000 0.000 7.248


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