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

using model chemistry: TPSSh/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 TPSSh/6-31G**
 hartrees
Energy at 0K-933.564409
Energy at 298.15K-933.564896
HF Energy-933.564409
Nuclear repulsion energy137.507891
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 TPSSh/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' 1137 1090 69.72      
2 A' 452 434 95.98      
3 A' 279 268 4.48      

Unscaled Zero Point Vibrational Energy (zpe) 934.3 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 895.7 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 TPSSh/6-31G**
ABC
1.05915 0.14257 0.12565

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.704 -1.171 0.000
S2 0.000 0.818 0.000
O3 1.497 0.852 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.11072.9898
S22.11071.4972
O32.98981.4972

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 110.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.191      
2 S 0.577      
3 O -0.386      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.113 1.192 0.000 1.631
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.768 1.903 0.000
y 1.903 6.015 0.000
z 0.000 0.000 2.335


<r2> (average value of r2) Å2
<r2> 85.320
(<r2>)1/2 9.237