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

using model chemistry: B97D3/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 B97D3/TZVP
 hartrees
Energy at 0K-1716.901453
Energy at 298.15K-1716.901634
HF Energy-1716.901453
Nuclear repulsion energy321.123026
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 B97D3/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 551 543 14.04      
2 A 380 375 38.58      
3 A 195 193 1.36      
4 A 90 89 0.30      
5 B 365 360 148.98      
6 B 220 217 10.28      

Unscaled Zero Point Vibrational Energy (zpe) 900.7 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 887.7 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 B97D3/TZVP
ABC
0.17911 0.04119 0.03667

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.451 0.868 0.758
S2 -0.451 -0.868 0.758
Cl3 -0.451 2.185 -0.713
Cl4 0.451 -2.185 -0.713

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.95612.17023.3889
S21.95613.38892.1702
Cl32.17023.38894.4618
Cl43.38892.17024.4618

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 110.317 S2 S1 Cl3 110.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.162      
2 S 0.162      
3 Cl -0.162      
4 Cl -0.162      


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 1.618 1.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.327 1.539 0.000
y 1.539 -53.594 0.000
z 0.000 0.000 -49.675
Traceless
 xyz
x 1.308 1.539 0.000
y 1.539 -3.593 0.000
z 0.000 0.000 2.286
Polar
3z2-r24.572
x2-y23.267
xy1.539
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.522 -0.880 0.000
y -0.880 15.759 0.000
z 0.000 0.000 7.488


<r2> (average value of r2) Å2
<r2> 267.471
(<r2>)1/2 16.355