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

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-1304.043250
Energy at 298.15K-1304.043553
HF Energy-1304.043250
Nuclear repulsion energy182.827993
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 B3PW91/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 591 523 12.44      
2 A1 198 175 2.97      
3 B2 592 524 40.82      

Unscaled Zero Point Vibrational Energy (zpe) 690.3 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 610.9 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 B3PW91/STO-3G
ABC
0.42885 0.08992 0.07433

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.910
Cl2 0.000 1.637 -0.428
Cl3 0.000 -1.637 -0.428

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.11482.1148
Cl22.11483.2746
Cl32.11483.2746

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 101.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.353      
2 Cl -0.177      
3 Cl -0.177      


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 1.811 1.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.882 0.000 0.000
y 0.000 -37.365 0.000
z 0.000 0.000 -32.849
Traceless
 xyz
x 0.226 0.000 0.000
y 0.000 -3.500 0.000
z 0.000 0.000 3.274
Polar
3z2-r26.548
x2-y22.484
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.159 0.000 0.000
y 0.000 5.402 0.000
z 0.000 0.000 2.390


<r2> (average value of r2) Å2
<r2> 132.516
(<r2>)1/2 11.512