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

using model chemistry: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-933.656768
Energy at 298.15K-933.657253
HF Energy-933.656768
Nuclear repulsion energy138.783839
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 B97D3/6-311+G(3df,2p)
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' 1140 1125 86.76      
2 A' 441 435 88.47      
3 A' 281 277 3.04      

Unscaled Zero Point Vibrational Energy (zpe) 931.2 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 919.1 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 B97D3/6-311+G(3df,2p)
ABC
1.09032 0.14462 0.12768

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.694 -1.166 0.000
S2 0.000 0.812 0.000
O3 1.476 0.854 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.09712.9654
S22.09711.4764
O32.96541.4764

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 110.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.125      
2 S 0.338      
3 O -0.213      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.245 0.657 0.000 1.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.792 -1.250 0.000
y -1.250 -28.812 0.000
z 0.000 0.000 -30.003
Traceless
 xyz
x -3.385 -1.250 0.000
y -1.250 2.586 0.000
z 0.000 0.000 0.799
Polar
3z2-r21.597
x2-y2-3.980
xy-1.250
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.374 1.709 0.000
y 1.709 7.485 0.000
z 0.000 0.000 4.266


<r2> (average value of r2) Å2
<r2> 84.221
(<r2>)1/2 9.177