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All results from a given calculation for ClS2 (Sulfur chloride)

using model chemistry: ROHF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-1254.472566
Energy at 298.15K-1254.472927
Nuclear repulsion energy184.152484
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 ROHF/6-31G**
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' 598 511 8.14      
2 A' 528 451 62.98      
3 A' 241 206 2.38      

Unscaled Zero Point Vibrational Energy (zpe) 683.9 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 584.5 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 ROHF/6-31G**
ABC
0.55641 0.09670 0.08239

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.558 -0.526 0.000
S2 0.000 0.801 0.000
S3 1.656 -0.242 0.000

Atom - Atom Distances (Å)
  Cl1 S2 S3
Cl12.04713.2267
S22.04711.9567
S33.22671.9567

picture of Sulfur chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 S3 107.373
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.171      
2 S 0.159      
3 S 0.012      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.121 -0.640 0.000
y -0.640 -38.970 0.000
z 0.000 0.000 -38.693
Traceless
 xyz
x -0.289 -0.640 0.000
y -0.640 -0.063 0.000
z 0.000 0.000 0.352
Polar
3z2-r20.704
x2-y2-0.151
xy-0.640
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 125.374
(<r2>)1/2 11.197