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

using model chemistry: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-932.226795
Energy at 298.15K-932.227326
HF Energy-931.784557
Nuclear repulsion energy139.130514
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 ROMP2/6-31G**
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' 2019 2019        
2 A' 463 463        
3 A' 282 282        

Unscaled Zero Point Vibrational Energy (zpe) 1381.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1381.8 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 ROMP2/6-31G**
ABC
1.17396 0.14235 0.12695

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.684 -1.182 0.000
S2 0.000 0.801 0.000
O3 1.454 0.910 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.09802.9913
S22.09801.4577
O32.99131.4577

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 113.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.253      
2 S 0.723      
3 O -0.470      


Electric dipole moments


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 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> 85.087
(<r2>)1/2 9.224