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

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-1315.227962
Energy at 298.15K-1315.228297
HF Energy-1315.227962
Nuclear repulsion energy191.195049
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 LSDA/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 541 532 9.17      
2 A1 197 193 0.41      
3 B2 533 525 81.08      

Unscaled Zero Point Vibrational Energy (zpe) 635.0 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 624.9 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 LSDA/6-31G(2df,p)
ABC
0.50188 0.09564 0.08033

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.841
Cl2 0.000 1.587 -0.396
Cl3 0.000 -1.587 -0.396

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.01272.0127
Cl22.01273.1750
Cl32.01273.1750

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 104.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.098      
2 Cl -0.049      
3 Cl -0.049      


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 0.266 0.266
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.764 0.000 0.000
y 0.000 -35.728 0.000
z 0.000 0.000 -35.755
Traceless
 xyz
x -3.023 0.000 0.000
y 0.000 1.532 0.000
z 0.000 0.000 1.491
Polar
3z2-r22.981
x2-y2-3.037
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.990 0.000 0.000
y 0.000 8.999 0.000
z 0.000 0.000 5.616


<r2> (average value of r2) Å2
<r2> 125.294
(<r2>)1/2 11.193