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

using model chemistry: B3LYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-1312.186702
Energy at 298.15K-1312.186785
HF Energy-1312.186702
Nuclear repulsion energy171.252854
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 B3LYP/3-21G
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 432 416 5.81      
2 A1 145 140 0.70      
3 B2 426 411 40.37      

Unscaled Zero Point Vibrational Energy (zpe) 501.2 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 483.6 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 B3LYP/3-21G
ABC
0.38627 0.07803 0.06492

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.959
Cl2 0.000 1.758 -0.451
Cl3 0.000 -1.758 -0.451

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.25352.2535
Cl22.25353.5152
Cl32.25353.5152

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 102.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.210      
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 1.114 1.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.251 0.000 0.000
y 0.000 -39.385 0.000
z 0.000 0.000 -36.864
Traceless
 xyz
x -2.127 0.000 0.000
y 0.000 -0.827 0.000
z 0.000 0.000 2.954
Polar
3z2-r25.908
x2-y2-0.867
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.243 0.000 0.000
y 0.000 10.233 0.000
z 0.000 0.000 5.120


<r2> (average value of r2) Å2
<r2> 150.925
(<r2>)1/2 12.285