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

using model chemistry: mPW1PW91/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at mPW1PW91/cc-pCVDZ
 hartrees
Energy at 0K-933.599702
Energy at 298.15K-933.600243
HF Energy-933.599702
Nuclear repulsion energy138.398648
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 mPW1PW91/cc-pCVDZ
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' 1150 1150 71.71      
2 A' 482 482 98.57      
3 A' 292 292 3.63      

Unscaled Zero Point Vibrational Energy (zpe) 961.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 961.6 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 mPW1PW91/cc-pCVDZ
ABC
1.04310 0.14571 0.12785

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.703 -1.156 0.000
S2 0.000 0.818 0.000
O3 1.493 0.822 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.09532.9558
S22.09531.4934
O32.95581.4934

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 109.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.173      
2 S 0.490      
3 O -0.317      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.263 1.088 0.000 1.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.498 -1.452 0.000
y -1.452 -28.842 0.000
z 0.000 0.000 -29.764
Traceless
 xyz
x -3.195 -1.452 0.000
y -1.452 2.289 0.000
z 0.000 0.000 0.906
Polar
3z2-r21.813
x2-y2-3.656
xy-1.452
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.642 1.762 0.000
y 1.762 5.734 0.000
z 0.000 0.000 2.163


<r2> (average value of r2) Å2
<r2> 84.036
(<r2>)1/2 9.167