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All results from a given calculation for SCl2 (Sulfur dichloride)

using model chemistry: PBE1PBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-1318.096122
Energy at 298.15K-1318.096487
HF Energy-1318.096122
Nuclear repulsion energy191.005084
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 PBE1PBE/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 549 525 10.87      
2 A1 208 199 0.46      
3 B2 544 520 76.65      

Unscaled Zero Point Vibrational Energy (zpe) 649.8 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 621.9 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 PBE1PBE/6-31G(2df,p)
ABC
0.49575 0.09584 0.08032

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.847
Cl2 0.000 1.586 -0.398
Cl3 0.000 -1.586 -0.398

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.01612.0161
Cl22.01613.1717
Cl32.01613.1717

picture of Sulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 Cl3 103.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.136      
2 Cl -0.068      
3 Cl -0.068      


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 0.353 0.353
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.799 0.000 0.000
y 0.000 -35.964 0.000
z 0.000 0.000 -35.787
Traceless
 xyz
x -2.923 0.000 0.000
y 0.000 1.329 0.000
z 0.000 0.000 1.594
Polar
3z2-r23.189
x2-y2-2.835
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.973 0.000 0.000
y 0.000 8.791 0.000
z 0.000 0.000 5.608


<r2> (average value of r2) Å2
<r2> 125.383
(<r2>)1/2 11.197