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

using model chemistry: M06-2X/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/cc-pVTZ
 hartrees
Energy at 0K-1318.588053
Energy at 298.15K-1318.588408
HF Energy-1318.588053
Nuclear repulsion energy190.976679
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 M06-2X/cc-pVTZ
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 545 520 11.25      
2 A1 204 194 0.47      
3 B2 535 511 68.96      

Unscaled Zero Point Vibrational Energy (zpe) 641.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 612.6 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 M06-2X/cc-pVTZ
ABC
0.47360 0.09761 0.08093

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.865
Cl2 0.000 1.571 -0.407
Cl3 0.000 -1.571 -0.407

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.02152.0215
Cl22.02153.1422
Cl32.02153.1422

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 102.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.148      
2 Cl -0.074      
3 Cl -0.074      


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 0.474 0.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.093 0.000 0.000
y 0.000 -36.551 0.000
z 0.000 0.000 -35.953
Traceless
 xyz
x -2.841 0.000 0.000
y 0.000 0.972 0.000
z 0.000 0.000 1.869
Polar
3z2-r23.738
x2-y2-2.542
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.819 0.000 0.000
y 0.000 8.897 0.000
z 0.000 0.000 5.830


<r2> (average value of r2) Å2
<r2> 124.842
(<r2>)1/2 11.173