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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-1318.144128
Energy at 298.15K-1318.144430
HF Energy-1318.144128
Nuclear repulsion energy188.191114
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 PBE1PBE/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 512 491 14.08      
2 A1 205 197 0.87      
3 B2 499 478 87.23      

Unscaled Zero Point Vibrational Energy (zpe) 608.2 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 583.0 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 PBE1PBE/6-311G*
ABC
0.48342 0.09288 0.07791

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.857
Cl2 0.000 1.611 -0.403
Cl3 0.000 -1.611 -0.403

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04562.0456
Cl22.04563.2220
Cl32.04563.2220

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 103.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.212      
2 Cl -0.106      
3 Cl -0.106      


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 0.594 0.594
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.969 0.000 0.000
y 0.000 -38.037 0.000
z 0.000 0.000 -36.970
Traceless
 xyz
x -2.465 0.000 0.000
y 0.000 0.432 0.000
z 0.000 0.000 2.033
Polar
3z2-r24.066
x2-y2-1.931
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.596 0.000 0.000
y 0.000 8.251 0.000
z 0.000 0.000 4.940


<r2> (average value of r2) Å2
<r2> 129.469
(<r2>)1/2 11.378