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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-1318.588159
Energy at 298.15K-1318.588347
HF Energy-1318.588159
Nuclear repulsion energy185.075765
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 B97D3/6-31+G**
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 464 456 10.38      
2 A1 187 184 0.68      
3 B2 440 433 93.88      

Unscaled Zero Point Vibrational Energy (zpe) 545.8 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 536.4 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 B97D3/6-31+G**
ABC
0.48098 0.08884 0.07499

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.859
Cl2 0.000 1.647 -0.404
Cl3 0.000 -1.647 -0.404

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.07622.0762
Cl22.07623.2944
Cl32.07623.2944

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 105.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.108      
2 Cl -0.054      
3 Cl -0.054      


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 0.591 0.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.399 0.000 0.000
y 0.000 -37.329 0.000
z 0.000 0.000 -36.401
Traceless
 xyz
x -2.534 0.000 0.000
y 0.000 0.571 0.000
z 0.000 0.000 1.963
Polar
3z2-r23.926
x2-y2-2.070
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.028 0.000 0.000
y 0.000 9.550 0.000
z 0.000 0.000 5.568


<r2> (average value of r2) Å2
<r2> 133.182
(<r2>)1/2 11.540