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

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-931.859469
Energy at 298.15K-931.860074
HF Energy-931.859469
Nuclear repulsion energy141.392483
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 HF/6-311G*
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' 1031 932 54.45      
2 A' 535 484 124.19      
3 A' 335 303 1.94      

Unscaled Zero Point Vibrational Energy (zpe) 950.7 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 859.8 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 HF/6-311G*
ABC
1.02825 0.15474 0.13450

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.689 -1.123 0.000
S2 0.000 0.815 0.000
O3 1.464 0.756 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.05692.8575
S22.05691.4652
O32.85751.4652

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 107.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.224      
2 S 0.648      
3 O -0.424      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.395 1.340 0.000 1.935
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.845 -1.643 0.000
y -1.643 -29.950 0.000
z 0.000 0.000 -30.530
Traceless
 xyz
x -3.605 -1.643 0.000
y -1.643 2.238 0.000
z 0.000 0.000 1.367
Polar
3z2-r22.734
x2-y2-3.895
xy-1.643
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.298 1.492 0.000
y 1.492 5.526 0.000
z 0.000 0.000 2.172


<r2> (average value of r2) Å2
<r2> 81.493
(<r2>)1/2 9.027