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

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-1318.473998
Energy at 298.15K-1318.474359
HF Energy-1318.473998
Nuclear repulsion energy191.298575
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/6-31G(2df,p)
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 551 525 11.60      
2 A1 205 195 0.54      
3 B2 544 518 68.52      

Unscaled Zero Point Vibrational Energy (zpe) 649.7 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 618.7 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 M06-2X/6-31G(2df,p)
ABC
0.47634 0.09784 0.08117

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.864
Cl2 0.000 1.570 -0.406
Cl3 0.000 -1.570 -0.406

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.01902.0190
Cl22.01903.1391
Cl32.01903.1391

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 102.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.151      
2 Cl -0.075      
3 Cl -0.075      


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 0.453 0.453
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.858 0.000 0.000
y 0.000 -36.308 0.000
z 0.000 0.000 -35.828
Traceless
 xyz
x -2.790 0.000 0.000
y 0.000 1.035 0.000
z 0.000 0.000 1.755
Polar
3z2-r23.510
x2-y2-2.550
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.017 0.000 0.000
y 0.000 8.750 0.000
z 0.000 0.000 5.717


<r2> (average value of r2) Å2
<r2> 124.416
(<r2>)1/2 11.154