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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-933.163669
Energy at 298.15K-933.164203
HF Energy-933.163669
Nuclear repulsion energy139.264372
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 PBE1PBE/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' 1174 1115 73.19      
2 A' 485 461 106.32      
3 A' 296 281 4.50      

Unscaled Zero Point Vibrational Energy (zpe) 977.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 928.6 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 PBE1PBE/6-31G*
ABC
1.06732 0.14712 0.12930

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.699 -1.150 0.000
S2 0.000 0.809 0.000
O3 1.485 0.825 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.07982.9445
S22.07981.4849
O32.94451.4849

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 110.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.188      
2 S 0.588      
3 O -0.400      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.224 1.129 0.000 1.665
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.659 -1.575 0.000
y -1.575 -29.448 0.000
z 0.000 0.000 -29.847
Traceless
 xyz
x -3.012 -1.575 0.000
y -1.575 1.805 0.000
z 0.000 0.000 1.207
Polar
3z2-r22.414
x2-y2-3.212
xy-1.575
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.684 1.780 0.000
y 1.780 5.794 0.000
z 0.000 0.000 2.348


<r2> (average value of r2) Å2
<r2> 83.483
(<r2>)1/2 9.137