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: PBEPBE/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 PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-1318.097603
Energy at 298.15K-1318.097878
HF Energy-1318.097603
Nuclear repulsion energy187.812920
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 PBEPBE/cc-pVTZ
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 506 502 8.35      
2 A1 191 190 0.27      
3 B2 490 487 82.68      

Unscaled Zero Point Vibrational Energy (zpe) 593.6 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 589.5 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 PBEPBE/cc-pVTZ
ABC
0.49054 0.09183 0.07735

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.851
Cl2 0.000 1.620 -0.400
Cl3 0.000 -1.620 -0.400

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04722.0472
Cl22.04723.2403
Cl32.04723.2403

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 104.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.133      
2 Cl -0.067      
3 Cl -0.067      


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 0.360 0.360
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.094 0.000 0.000
y 0.000 -36.115 0.000
z 0.000 0.000 -35.860
Traceless
 xyz
x -3.107 0.000 0.000
y 0.000 1.362 0.000
z 0.000 0.000 1.745
Polar
3z2-r23.490
x2-y2-2.979
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.857 0.000 0.000
y 0.000 9.498 0.000
z 0.000 0.000 5.818


<r2> (average value of r2) Å2
<r2> 129.411
(<r2>)1/2 11.376