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

using model chemistry: B1B95/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/CEP-31G*
 hartrees
Energy at 0K-39.885462
Energy at 298.15K-39.885766
Nuclear repulsion energy29.590245
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 B1B95/CEP-31G*
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 525 502 13.12      
2 A1 196 188 0.90      
3 B2 518 496 89.19      

Unscaled Zero Point Vibrational Energy (zpe) 619.4 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 592.9 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 B1B95/CEP-31G*
ABC
0.47814 0.09165 0.07691

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.862
Cl2 0.000 1.622 -0.406
Cl3 0.000 -1.622 -0.406

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.05832.0583
Cl22.05833.2434
Cl32.05833.2434

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 103.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.183      
2 Cl -0.092      
3 Cl -0.092      


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 0.515 0.515
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.310 0.000 0.000
y 0.000 -34.763 0.000
z 0.000 0.000 -34.112
Traceless
 xyz
x -2.873 0.000 0.000
y 0.000 0.948 0.000
z 0.000 0.000 1.924
Polar
3z2-r23.849
x2-y2-2.547
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.165 0.000 0.000
y 0.000 8.455 0.000
z 0.000 0.000 4.887


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000