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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-933.534165
Energy at 298.15K-933.534578
HF Energy-933.534165
Nuclear repulsion energy134.280682
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 BLYP/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' 1074 1065 64.09      
2 A' 413 410 76.50      
3 A' 256 254 4.03      

Unscaled Zero Point Vibrational Energy (zpe) 871.2 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 864.5 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 BLYP/6-31G**
ABC
1.04991 0.13415 0.11895

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.713 -1.215 0.000
S2 0.000 0.837 0.000
O3 1.515 0.908 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.17253.0782
S22.17251.5171
O33.07821.5171

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 111.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.187      
2 S 0.542      
3 O -0.355      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.015 1.271 0.000 1.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.443 -1.645 0.000
y -1.645 -29.586 0.000
z 0.000 0.000 -29.993
Traceless
 xyz
x -2.653 -1.645 0.000
y -1.645 1.632 0.000
z 0.000 0.000 1.021
Polar
3z2-r22.041
x2-y2-2.857
xy-1.645
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.873 2.114 0.000
y 2.114 6.477 0.000
z 0.000 0.000 2.346


<r2> (average value of r2) Å2
<r2> 89.086
(<r2>)1/2 9.439