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

using model chemistry: HF/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HF/cc-pV(T+d)Z
 hartrees
Energy at 0K-1714.127746
Energy at 298.15K-1714.128341
Nuclear repulsion energy337.253100
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 HF/cc-pV(T+d)Z
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 565 515 24.09      
2 A 543 494 13.87      
3 A 220 200 0.00      
4 A 97 88 0.19      
5 B 541 493 80.05      
6 B 268 244 4.45      

Unscaled Zero Point Vibrational Energy (zpe) 1116.6 cm-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 1016.4 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 HF/cc-pV(T+d)Z
ABC
0.18303 0.04762 0.04215

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.456 0.879 0.740
S2 -0.456 -0.879 0.740
Cl3 -0.456 1.989 -0.697
Cl4 0.456 -1.989 -0.697

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.98082.03193.2085
S21.98083.20852.0319
Cl32.03193.20854.0817
Cl43.20852.03194.0817

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 106.174 S2 S1 Cl3 106.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pV(T+d)Z 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 0.834 0.834
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.792 0.792 0.000
y 0.792 -51.371 0.000
z 0.000 0.000 -50.039
Traceless
 xyz
x -0.086 0.792 0.000
y 0.792 -0.956 0.000
z 0.000 0.000 1.042
Polar
3z2-r22.084
x2-y20.580
xy0.792
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.463 -0.637 0.000
y -0.637 12.254 0.000
z 0.000 0.000 7.971


<r2> (average value of r2) Å2
<r2> 238.742
(<r2>)1/2 15.451