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All results from a given calculation for SCl (sulfur monochloride)

using model chemistry: HF/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-857.002839
Energy at 298.15K-857.002522
HF Energy-857.002839
Nuclear repulsion energy71.477388
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 HF/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 573 520 41.07      

Unscaled Zero Point Vibrational Energy (zpe) 286.3 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 260.1 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 HF/6-311G**
B
0.24890

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.037
Cl2 0.000 0.000 0.976

Atom - Atom Distances (Å)
  S1 Cl2
S12.0137
Cl22.0137

picture of sulfur monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.149      
2 Cl -0.149      


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 -0.785 0.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.917 0.000 0.000
y 0.000 -27.746 0.000
z 0.000 0.000 -24.480
Traceless
 xyz
x 1.196 0.000 0.000
y 0.000 -3.048 0.000
z 0.000 0.000 1.852
Polar
3z2-r23.703
x2-y22.830
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.868 0.000 0.000
y 0.000 1.750 0.000
z 0.000 0.000 5.638


<r2> (average value of r2) Å2
<r2> 49.485
(<r2>)1/2 7.035