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All results from a given calculation for SCl2 (Sulfur dichloride)

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 C2V 1A1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-1318.497706
Energy at 298.15K-1318.498055
HF Energy-1318.497706
Nuclear repulsion energy 
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 A1 541 513 14.02      
2 A1 209 198 1.19      
3 B2 539 511 75.94      

Unscaled Zero Point Vibrational Energy (zpe) 644.3 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 611.1 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 wB97X-D/6-31G*
ABC
0.48834 0.09364 0.07858

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.848
Cl2 0.000 1.603 -0.399
Cl3 0.000 -1.603 -0.399

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.03132.0313
Cl22.03133.2065
Cl32.03133.2065

picture of Sulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 Cl3 104.234
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 S 0.204      
2 Cl -0.102      
3 Cl -0.102      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.574 0.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.126 0.000 0.000
y 0.000 -37.237 0.000
z 0.000 0.000 -36.389
Traceless
 xyz
x -2.313 0.000 0.000
y 0.000 0.521 0.000
z 0.000 0.000 1.792
Polar
3z2-r23.585
x2-y2-1.890
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.721 0.000 0.000
y 0.000 8.081 0.000
z 0.000 0.000 4.779


<r2> (average value of r2) Å2
<r2> 128.108
(<r2>)1/2 11.318