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

using model chemistry: B3LYP/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1716.864592
Energy at 298.15K-1716.864882
Nuclear repulsion energy324.527774
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/aug-cc-pVDZ
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 533 518 7.20      
2 A 428 416 35.20      
3 A 197 191 0.58      
4 A 95 92 0.13      
5 B 417 405 124.96      
6 B 226 219 6.62      

Unscaled Zero Point Vibrational Energy (zpe) 948.2 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 920.1 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 B3LYP/aug-cc-pVDZ
ABC
0.17850 0.04273 0.03808

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.636 0.761 0.753
S2 -0.636 -0.761 0.753
Cl3 0.000 2.178 -0.708
Cl4 0.000 -2.178 -0.708

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.98332.13263.3426
S21.98333.34262.1326
Cl32.13263.34264.3552
Cl43.34262.13264.3552

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 108.552 S2 S1 Cl3 108.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.197      
2 S 0.197      
3 Cl -0.197      
4 Cl -0.197      


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 1.221 1.221
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.318 0.810 0.000
y 0.810 -53.061 0.000
z 0.000 0.000 -50.127
Traceless
 xyz
x 1.276 0.810 0.000
y 0.810 -2.839 0.000
z 0.000 0.000 1.563
Polar
3z2-r23.125
x2-y22.743
xy0.810
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.322 0.922 0.000
y 0.922 16.912 0.000
z 0.000 0.000 9.972


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