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

using model chemistry: B1B95/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/cc-pVTZ
 hartrees
Energy at 0K-1717.073919
Energy at 298.15K-1717.074343
Nuclear repulsion energy333.413507
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 B1B95/cc-pVTZ
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 562 538 6.94      
2 A 474 454 36.97      
3 A 207 198 0.27      
4 A 97 93 0.13      
5 B 460 441 124.15      
6 B 240 230 5.79      

Unscaled Zero Point Vibrational Energy (zpe) 1019.9 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 976.2 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 B1B95/cc-pVTZ
ABC
0.18753 0.04527 0.04031

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.449 0.865 0.734
S2 -0.449 -0.865 0.734
Cl3 -0.449 2.063 -0.691
Cl4 0.449 -2.063 -0.691

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.94912.06683.2564
S21.94913.25642.0668
Cl32.06683.25644.2221
Cl43.25642.06684.2221

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 108.330 S2 S1 Cl3 108.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.121      
2 S 0.121      
3 Cl -0.121      
4 Cl -0.121      


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 0.970 0.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.811 0.938 0.000
y 0.938 -51.026 0.000
z 0.000 0.000 -49.187
Traceless
 xyz
x 0.295 0.938 0.000
y 0.938 -1.527 0.000
z 0.000 0.000 1.232
Polar
3z2-r22.464
x2-y21.215
xy0.938
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.522 -0.716 0.000
y -0.716 14.201 0.000
z 0.000 0.000 8.087


<r2> (average value of r2) Å2
<r2> 246.639
(<r2>)1/2 15.705