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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-39.228377
Energy at 298.15K-39.228581
HF Energy-39.228377
Nuclear repulsion energy27.794865
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 HF/LANL2DZ
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 466 419 8.58      
2 A1 175 158 1.61      
3 B2 484 436 27.30      

Unscaled Zero Point Vibrational Energy (zpe) 562.7 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 506.4 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 HF/LANL2DZ
ABC
0.39245 0.08323 0.06867

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.951
Cl2 0.000 1.702 -0.448
Cl3 0.000 -1.702 -0.448

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.20312.2031
Cl22.20313.4035
Cl32.20313.4035

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 101.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.296      
2 Cl -0.148      
3 Cl -0.148      


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 1.412 1.412
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.737 0.000 0.000
y 0.000 -38.727 0.000
z 0.000 0.000 -35.315
Traceless
 xyz
x -0.716 0.000 0.000
y 0.000 -2.200 0.000
z 0.000 0.000 2.917
Polar
3z2-r25.833
x2-y20.989
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.249 0.000 0.000
y 0.000 10.105 0.000
z 0.000 0.000 5.159


<r2> (average value of r2) Å2
<r2> 72.054
(<r2>)1/2 8.488