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All results from a given calculation for ClSO (Sulfur chloride oxide)

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-933.451885
Energy at 298.15K-933.452137
HF Energy-933.451885
Nuclear repulsion energy123.941416
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 BLYP/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 889 882 36.89      
2 A' 359 356 40.01      
3 A' 205 204 2.98      

Unscaled Zero Point Vibrational Energy (zpe) 726.3 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 720.8 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 BLYP/6-31G
ABC
0.85516 0.11578 0.10197

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.776 -1.307 0.000
S2 0.000 0.917 0.000
O3 1.649 0.942 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.35543.3069
S22.35541.6492
O33.30691.6492

picture of Sulfur chloride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 O3 110.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.188      
2 S 0.561      
3 O -0.373      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.932 1.789 0.000 2.017
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.683 -2.013 0.000
y -2.013 -30.319 0.000
z 0.000 0.000 -30.514
Traceless
 xyz
x -3.266 -2.013 0.000
y -2.013 1.780 0.000
z 0.000 0.000 1.486
Polar
3z2-r22.973
x2-y2-3.364
xy-2.013
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.480 2.817 0.000
y 2.817 7.216 0.000
z 0.000 0.000 1.667


<r2> (average value of r2) Å2
<r2> 101.251
(<r2>)1/2 10.062