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

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-933.607189
Energy at 298.15K-933.607676
HF Energy-933.607189
Nuclear repulsion energy136.321569
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 B3LYP/cc-pVDZ
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' 1113 1079 69.04      
2 A' 455 441 88.88      
3 A' 276 268 3.70      

Unscaled Zero Point Vibrational Energy (zpe) 921.6 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 894.0 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 B3LYP/cc-pVDZ
ABC
1.02795 0.14050 0.12361

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.709 -1.182 0.000
S2 0.000 0.831 0.000
O3 1.506 0.850 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.13493.0061
S22.13491.5066
O33.00611.5066

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 110.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.181      
2 S 0.490      
3 O -0.308      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.209 1.211 0.000 1.711
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.507 -1.547 0.000
y -1.547 -28.906 0.000
z 0.000 0.000 -29.796
Traceless
 xyz
x -3.156 -1.547 0.000
y -1.547 2.246 0.000
z 0.000 0.000 0.911
Polar
3z2-r21.821
x2-y2-3.601
xy-1.547
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.698 1.876 0.000
y 1.876 5.936 0.000
z 0.000 0.000 2.142


<r2> (average value of r2) Å2
<r2> 86.286
(<r2>)1/2 9.289