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

using model chemistry: B3LYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-923.097368
Energy at 298.15K-923.097781
HF Energy-923.097368
Nuclear repulsion energy130.967489
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/STO-3G
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' 1034 923 18.84      
2 A' 496 442 40.99      
3 A' 276 247 3.65      

Unscaled Zero Point Vibrational Energy (zpe) 903.0 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 805.9 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/STO-3G
ABC
0.81517 0.13664 0.11703

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.752 -1.187 0.000
S2 0.000 0.892 0.000
O3 1.598 0.738 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.21133.0377
S22.21131.6056
O33.03771.6056

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 104.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.277      
2 S 0.438      
3 O -0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.428 2.516 0.000 2.552
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.902 -1.262 0.000
y -1.262 -27.163 0.000
z 0.000 0.000 -26.591
Traceless
 xyz
x -2.025 -1.262 0.000
y -1.262 0.583 0.000
z 0.000 0.000 1.442
Polar
3z2-r22.884
x2-y2-1.739
xy-1.262
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.890 1.561 0.000
y 1.561 3.506 0.000
z 0.000 0.000 0.406


<r2> (average value of r2) Å2
<r2> 88.307
(<r2>)1/2 9.397