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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-1716.866317
Energy at 298.15K-1716.866587
HF Energy-1716.866317
Nuclear repulsion energy323.914701
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 B3LYP/TZVP
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 524 506 8.33      
2 A 424 409 40.80      
3 A 197 190 0.68      
4 A 94 90 0.30      
5 B 412 398 128.19      
6 B 227 219 8.31      

Unscaled Zero Point Vibrational Energy (zpe) 938.8 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 906.4 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 B3LYP/TZVP
ABC
0.17952 0.04235 0.03776

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.457 0.879 0.752
S2 -0.457 -0.879 0.752
Cl3 -0.457 2.141 -0.708
Cl4 0.457 -2.141 -0.708

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.98162.13553.3544
S21.98163.35442.1355
Cl32.13553.35444.3788
Cl43.35442.13554.3788

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 109.070 S2 S1 Cl3 109.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.152      
2 S 0.152      
3 Cl -0.152      
4 Cl -0.152      


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 1.418 1.418
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.851 1.376 0.000
y 1.376 -53.363 0.000
z 0.000 0.000 -50.222
Traceless
 xyz
x 0.942 1.376 0.000
y 1.376 -2.827 0.000
z 0.000 0.000 1.885
Polar
3z2-r23.770
x2-y22.512
xy1.376
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.525 -0.782 0.000
y -0.782 14.481 0.000
z 0.000 0.000 7.343


<r2> (average value of r2) Å2
<r2> 261.674
(<r2>)1/2 16.176