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

using model chemistry: B3LYP/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 B3LYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-1716.932647
Energy at 298.15K-1716.932989
Nuclear repulsion energy329.343799
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 B3LYP/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 544 525 7.73      
2 A 439 424 37.75      
3 A 205 198 0.55      
4 A 96 93 0.13      
5 B 425 410 132.47      
6 B 235 227 7.16      

Unscaled Zero Point Vibrational Energy (zpe) 972.5 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 938.8 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 B3LYP/cc-pV(T+d)Z
ABC
0.18647 0.04369 0.03894

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.446 0.868 0.739
S2 -0.446 -0.868 0.739
Cl3 -0.446 2.109 -0.696
Cl4 0.446 -2.109 -0.696

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.95112.09653.3041
S21.95113.30412.0965
Cl32.09653.30414.3111
Cl43.30412.09654.3111

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 109.379 S2 S1 Cl3 109.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.140      
2 S 0.140      
3 Cl -0.140      
4 Cl -0.140      


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 1.098 1.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.255 1.052 0.000
y 1.052 -51.850 0.000
z 0.000 0.000 -49.596
Traceless
 xyz
x 0.469 1.052 0.000
y 1.052 -1.924 0.000
z 0.000 0.000 1.456
Polar
3z2-r22.912
x2-y21.595
xy1.052
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.619 -0.778 0.000
y -0.778 15.016 0.000
z 0.000 0.000 8.266


<r2> (average value of r2) Å2
<r2> 253.941
(<r2>)1/2 15.936