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

using model chemistry: TPSSh/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at TPSSh/aug-cc-pVQZ
 hartrees
Energy at 0K-933.703920
Energy at 298.15K-933.704453
HF Energy-933.703920
Nuclear repulsion energy139.763734
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 TPSSh/aug-cc-pVQZ
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' 1162 1162 85.50      
2 A' 475 475 95.99      
3 A' 295 295 2.65      

Unscaled Zero Point Vibrational Energy (zpe) 966.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 966.0 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 TPSSh/aug-cc-pVQZ
ABC
1.07862 0.14789 0.13006

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.694 -1.150 0.000
S2 0.000 0.809 0.000
O3 1.474 0.826 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.07762.9333
S22.07761.4742
O32.93331.4742

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 110.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.142      
2 S 0.738      
3 O -0.596      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.281 0.663 0.000 1.443
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.422 1.601 0.000
y 1.601 7.409 0.000
z 0.000 0.000 4.383


<r2> (average value of r2) Å2
<r2> 83.025
(<r2>)1/2 9.112