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

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-933.411536
Energy at 298.15K-933.411892
HF Energy-933.411536
Nuclear repulsion energy128.324313
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 wB97X-D/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 942 942 48.12      
2 A' 405 405 48.46      
3 A' 238 238 3.31      

Unscaled Zero Point Vibrational Energy (zpe) 792.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 792.6 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 wB97X-D/SDD
ABC
0.85749 0.12651 0.11024

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.749 -1.253 0.000
S2 0.000 0.908 0.000
O3 1.592 0.848 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.28763.1455
S22.28761.5929
O33.14551.5929

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 106.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.192      
2 S 0.630      
3 O -0.438      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.234 1.875 0.000 2.244
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.444 -2.078 0.000
y -2.078 -30.126 0.000
z 0.000 0.000 -30.388
Traceless
 xyz
x -4.187 -2.078 0.000
y -2.078 2.289 0.000
z 0.000 0.000 1.897
Polar
3z2-r23.795
x2-y2-4.317
xy-2.078
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.402 2.472 0.000
y 2.472 6.617 0.000
z 0.000 0.000 1.342


<r2> (average value of r2) Å2
<r2> 95.226
(<r2>)1/2 9.758