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

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-933.453274
Energy at 298.15K-933.453827
HF Energy-933.453274
Nuclear repulsion energy139.729648
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 M06-2X/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' 1205 1145 85.49      
2 A' 491 466 113.41      
3 A' 302 287 4.86      

Unscaled Zero Point Vibrational Energy (zpe) 998.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 949.0 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 M06-2X/6-31G**
ABC
1.05398 0.14890 0.13047

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.696 -1.144 0.000
S2 0.000 0.812 0.000
O3 1.480 0.807 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.07632.9223
S22.07631.4796
O32.92231.4796

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 109.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.198      
2 S 0.619      
3 O -0.421      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.308 1.241 0.000 1.803
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.923 -1.660 0.000
y -1.660 -29.477 0.000
z 0.000 0.000 -29.898
Traceless
 xyz
x -3.235 -1.660 0.000
y -1.660 1.933 0.000
z 0.000 0.000 1.302
Polar
3z2-r22.604
x2-y2-3.446
xy-1.660
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.661 1.753 0.000
y 1.753 5.809 0.000
z 0.000 0.000 2.373


<r2> (average value of r2) Å2
<r2> 82.978
(<r2>)1/2 9.109