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

using model chemistry: mPW1PW91/6-31G(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 mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-1318.595017
Energy at 298.15K-1318.595375
HF Energy-1318.595017
Nuclear repulsion energy190.768965
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 mPW1PW91/6-31G(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 545 521 10.85      
2 A1 207 198 0.46      
3 B2 540 515 76.83      

Unscaled Zero Point Vibrational Energy (zpe) 646.1 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 616.8 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 mPW1PW91/6-31G(2df,p)
ABC
0.49550 0.09553 0.08009

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(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 1.588 -0.398
Cl3 0.000 -1.588 -0.398

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.01832.0183
Cl22.01833.1768
Cl32.01833.1768

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 103.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.139      
2 Cl -0.069      
3 Cl -0.069      


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 0.366 0.366
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.724 0.000 0.000
y 0.000 -35.925 0.000
z 0.000 0.000 -35.712
Traceless
 xyz
x -2.905 0.000 0.000
y 0.000 1.293 0.000
z 0.000 0.000 1.612
Polar
3z2-r23.225
x2-y2-2.799
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.969 0.000 0.000
y 0.000 8.811 0.000
z 0.000 0.000 5.609


<r2> (average value of r2) Å2
<r2> 125.632
(<r2>)1/2 11.209