return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-1714.097667
Energy at 298.15K-1714.098253
Nuclear repulsion energy337.434500
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/6-311+G(3df,2p)
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 563 512 23.34      
2 A 541 491 12.57      
3 A 219 199 0.00      
4 A 96 87 0.15      
5 B 540 491 76.86      
6 B 267 243 4.22      

Unscaled Zero Point Vibrational Energy (zpe) 1113.5 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1011.7 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/6-311+G(3df,2p)
ABC
0.18325 0.04767 0.04219

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.455 0.879 0.740
S2 -0.455 -0.879 0.740
Cl3 -0.455 1.988 -0.697
Cl4 0.455 -1.988 -0.697

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.98052.03023.2075
S21.98053.20752.0302
Cl32.03023.20754.0793
Cl43.20752.03024.0793

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 106.202 S2 S1 Cl3 106.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.137      
2 S 0.137      
3 Cl -0.137      
4 Cl -0.137      


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 0.761 0.761
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.174 0.755 0.000
y 0.755 -51.477 0.000
z 0.000 0.000 -50.378
Traceless
 xyz
x -0.246 0.755 0.000
y 0.755 -0.701 0.000
z 0.000 0.000 0.947
Polar
3z2-r21.894
x2-y20.303
xy0.755
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.924 -0.686 0.000
y -0.686 13.535 0.000
z 0.000 0.000 9.292


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