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

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-1318.597544
Energy at 298.15K-1318.597681
HF Energy-1318.597544
Nuclear repulsion energy181.646235
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 BLYP/6-311G**
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 443 441 10.25      
2 A1 178 177 0.49      
3 B2 415 413 95.30      

Unscaled Zero Point Vibrational Energy (zpe) 517.8 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 515.7 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 BLYP/6-311G**
ABC
0.46467 0.08548 0.07220

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.874
Cl2 0.000 1.679 -0.411
Cl3 0.000 -1.679 -0.411

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.11502.1150
Cl22.11503.3585
Cl32.11503.3585

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 105.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.211      
2 Cl -0.105      
3 Cl -0.105      


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 0.703 0.703
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.574 0.000 0.000
y 0.000 -38.541 0.000
z 0.000 0.000 -37.123
Traceless
 xyz
x -2.742 0.000 0.000
y 0.000 0.308 0.000
z 0.000 0.000 2.435
Polar
3z2-r24.869
x2-y2-2.033
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.666 0.000 0.000
y 0.000 9.520 0.000
z 0.000 0.000 5.267


<r2> (average value of r2) Å2
<r2> 138.063
(<r2>)1/2 11.750