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

using model chemistry: LSDA/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 LSDA/STO-3G
 hartrees
Energy at 0K-1300.719698
Energy at 298.15K-1300.719983
HF Energy-1300.719698
Nuclear repulsion energy183.090267
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 LSDA/STO-3G
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 588 527 10.90      
2 A1 189 169 2.71      
3 B2 587 525 48.93      

Unscaled Zero Point Vibrational Energy (zpe) 681.9 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 610.6 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 LSDA/STO-3G
ABC
0.43612 0.08965 0.07436

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.903
Cl2 0.000 1.640 -0.425
Cl3 0.000 -1.640 -0.425

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.10962.1096
Cl22.10963.2795
Cl32.10963.2795

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 102.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.329      
2 Cl -0.164      
3 Cl -0.164      


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 1.678 1.678
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.891 0.000 0.000
y 0.000 -36.991 0.000
z 0.000 0.000 -32.786
Traceless
 xyz
x -0.002 0.000 0.000
y 0.000 -3.152 0.000
z 0.000 0.000 3.154
Polar
3z2-r26.309
x2-y22.100
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.151 0.000 0.000
y 0.000 5.483 0.000
z 0.000 0.000 2.332


<r2> (average value of r2) Å2
<r2> 132.377
(<r2>)1/2 11.506