return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/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 wB97X-D/6-31G
 hartrees
Energy at 0K-933.389938
Energy at 298.15K-933.390311
HF Energy-933.389938
Nuclear repulsion energy129.113695
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 wB97X-D/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' 921 921 41.70      
2 A' 419 419 59.15      
3 A' 243 243 3.47      

Unscaled Zero Point Vibrational Energy (zpe) 791.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 791.5 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 wB97X-D/6-31G
ABC
0.83704 0.13025 0.11271

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.760 -1.218 0.000
S2 0.000 0.893 0.000
O3 1.615 0.803 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.24333.1187
S22.24331.6176
O33.11871.6176

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 106.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.198      
2 S 0.623      
3 O -0.425      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.139 1.810 0.000 2.138
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.158 -1.946 0.000
y -1.946 -30.287 0.000
z 0.000 0.000 -30.428
Traceless
 xyz
x -3.801 -1.946 0.000
y -1.946 2.006 0.000
z 0.000 0.000 1.794
Polar
3z2-r23.589
x2-y2-3.871
xy-1.946
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.377 2.346 0.000
y 2.346 6.571 0.000
z 0.000 0.000 1.652


<r2> (average value of r2) Å2
<r2> 93.568
(<r2>)1/2 9.673