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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-1316.337518
Energy at 298.15K-1316.337720
HF Energy-1316.337518
Nuclear repulsion energy174.920359
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/SDD
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 468 422 7.91      
2 A1 172 155 1.08      
3 B2 488 439 23.57      

Unscaled Zero Point Vibrational Energy (zpe) 563.7 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 507.5 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/SDD
ABC
0.38526 0.08297 0.06827

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.960
Cl2 0.000 1.704 -0.452
Cl3 0.000 -1.704 -0.452

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.21342.2134
Cl22.21343.4088
Cl32.21343.4088

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 100.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.276      
2 Cl -0.138      
3 Cl -0.138      


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 1.382 1.382
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.992 0.000 0.000
y 0.000 -40.307 0.000
z 0.000 0.000 -37.195
Traceless
 xyz
x -1.240 0.000 0.000
y 0.000 -1.714 0.000
z 0.000 0.000 2.955
Polar
3z2-r25.909
x2-y20.316
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.095 0.000 0.000
y 0.000 10.457 0.000
z 0.000 0.000 5.507


<r2> (average value of r2) Å2
<r2> 144.930
(<r2>)1/2 12.039