return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B97D3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/cc-pVTZ
 hartrees
Energy at 0K-1318.708224
Energy at 298.15K-1318.708463
HF Energy-1318.708224
Nuclear repulsion energy187.188766
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 B97D3/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 484 478 8.75      
2 A1 192 190 0.25      
3 B2 463 456 84.29      

Unscaled Zero Point Vibrational Energy (zpe) 569.6 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 561.6 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 B97D3/cc-pVTZ
ABC
0.48638 0.09128 0.07686

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.855
Cl2 0.000 1.625 -0.402
Cl3 0.000 -1.625 -0.402

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.05432.0543
Cl22.05433.2499
Cl32.05433.2499

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 104.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.155      
2 Cl -0.077      
3 Cl -0.077      


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 0.422 0.422
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.849 0.000 0.000
y 0.000 -36.078 0.000
z 0.000 0.000 -35.625
Traceless
 xyz
x -2.998 0.000 0.000
y 0.000 1.159 0.000
z 0.000 0.000 1.839
Polar
3z2-r23.678
x2-y2-2.771
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.826 0.000 0.000
y 0.000 9.532 0.000
z 0.000 0.000 5.827


<r2> (average value of r2) Å2
<r2> 129.980
(<r2>)1/2 11.401