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

using model chemistry: PBEPBE/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1318.051588
Energy at 298.15K-1318.051843
HF Energy-1318.051588
Nuclear repulsion energy185.912829
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/aug-cc-pVDZ
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 497 494 6.69      
2 A1 188 186 0.23      
3 B2 478 475 80.31      

Unscaled Zero Point Vibrational Energy (zpe) 581.3 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 577.7 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/aug-cc-pVDZ
ABC
0.47626 0.09030 0.07591

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.864
Cl2 0.000 1.634 -0.406
Cl3 0.000 -1.634 -0.406

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.06942.0694
Cl22.06943.2675
Cl32.06943.2675

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 104.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.234      
2 Cl -0.117      
3 Cl -0.117      


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 0.405 0.405
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.804 0.000 0.000
y 0.000 -36.382 0.000
z 0.000 0.000 -36.089
Traceless
 xyz
x -3.568 0.000 0.000
y 0.000 1.564 0.000
z 0.000 0.000 2.004
Polar
3z2-r24.008
x2-y2-3.421
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.600 0.000 0.000
y 0.000 10.779 0.000
z 0.000 0.000 7.017


<r2> (average value of r2) Å2
<r2> 131.680
(<r2>)1/2 11.475