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

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 C*V 2Π
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-846.655221
Energy at 298.15K-846.654903
HF Energy-846.655221
Nuclear repulsion energy69.346201
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 Σ 634 568 18.11      

Unscaled Zero Point Vibrational Energy (zpe) 317.0 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 283.8 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 LSDA/STO-3G
B
0.23428

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.069
Cl2 0.000 0.000 1.006

Atom - Atom Distances (Å)
  S1 Cl2
S12.0756
Cl22.0756

picture of sulfur monochloride state 1 conformation 1
More geometry information
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 0.174      
2 Cl -0.174      


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 -1.436 1.436
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.192 0.000 0.000
y 0.000 -21.365 0.000
z 0.000 0.000 -21.747
Traceless
 xyz
x -1.636 0.000 0.000
y 0.000 1.104 0.000
z 0.000 0.000 0.532
Polar
3z2-r21.063
x2-y2-1.827
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 49.314
(<r2>)1/2 7.022