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

using model chemistry: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-1303.806303
Energy at 298.15K-1303.806622
HF Energy-1303.806303
Nuclear repulsion energy183.666050
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 HSEh1PBE/STO-3G
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 601 531 12.92      
2 A1 201 177 3.08      
3 B2 602 532 40.17      

Unscaled Zero Point Vibrational Energy (zpe) 701.6 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 619.6 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 HSEh1PBE/STO-3G
ABC
0.42834 0.09114 0.07515

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.911
Cl2 0.000 1.626 -0.429
Cl3 0.000 -1.626 -0.429

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.10672.1067
Cl22.10673.2524
Cl32.10673.2524

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 101.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.355      
2 Cl -0.178      
3 Cl -0.178      


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 1.822 1.822
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.878 0.000 0.000
y 0.000 -37.386 0.000
z 0.000 0.000 -32.888
Traceless
 xyz
x 0.259 0.000 0.000
y 0.000 -3.503 0.000
z 0.000 0.000 3.244
Polar
3z2-r26.488
x2-y22.508
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.160 0.000 0.000
y 0.000 5.304 0.000
z 0.000 0.000 2.387


<r2> (average value of r2) Å2
<r2> 131.323
(<r2>)1/2 11.460