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: B1B95/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1698.183863
Energy at 298.15K-1698.184197
Nuclear repulsion energy324.124755
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/STO-3G
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 612 540 0.56      
2 A 537 474 23.25      
3 A 196 173 0.29      
4 A 93 82 2.16      
5 B 544 480 57.63      
6 B 236 208 8.16      

Unscaled Zero Point Vibrational Energy (zpe) 1108.8 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 979.1 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/STO-3G
ABC
0.16697 0.04413 0.03940

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.501 0.880 0.764
S2 -0.501 -0.880 0.764
Cl3 -0.501 2.067 -0.719
Cl4 0.501 -2.067 -0.719

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S12.02572.14763.2991
S22.02573.29912.1476
Cl32.14763.29914.2541
Cl43.29912.14764.2541

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 104.429 S2 S1 Cl3 104.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.227      
2 S 0.227      
3 Cl -0.227      
4 Cl -0.227      


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 2.681 2.681
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.438 2.464 0.000
y 2.464 -51.976 0.000
z 0.000 0.000 -45.109
Traceless
 xyz
x 3.104 2.464 0.000
y 2.464 -6.702 0.000
z 0.000 0.000 3.598
Polar
3z2-r27.197
x2-y26.537
xy2.464
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.051 -0.827 0.000
y -0.827 8.191 0.000
z 0.000 0.000 3.408


<r2> (average value of r2) Å2
<r2> 252.559
(<r2>)1/2 15.892