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

using model chemistry: BLYP/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 BLYP/cc-pVTZ
 hartrees
Energy at 0K-1318.636935
Energy at 298.15K-1318.637137
HF Energy-1318.636935
Nuclear repulsion energy184.681581
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 BLYP/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 471 470 7.91      
2 A1 182 182 0.23      
3 B2 450 449 82.15      

Unscaled Zero Point Vibrational Energy (zpe) 551.9 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 550.2 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 BLYP/cc-pVTZ
ABC
0.47782 0.08854 0.07470

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.862
Cl2 0.000 1.650 -0.406
Cl3 0.000 -1.650 -0.406

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.08092.0809
Cl22.08093.2999
Cl32.08093.2999

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 104.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.162      
2 Cl -0.081      
3 Cl -0.081      


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 0.479 0.479
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.350 0.000 0.000
y 0.000 -36.567 0.000
z 0.000 0.000 -35.991
Traceless
 xyz
x -3.071 0.000 0.000
y 0.000 1.104 0.000
z 0.000 0.000 1.968
Polar
3z2-r23.936
x2-y2-2.783
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.852 0.000 0.000
y 0.000 9.859 0.000
z 0.000 0.000 5.918


<r2> (average value of r2) Å2
<r2> 133.354
(<r2>)1/2 11.548