return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SCl2 (Sulfur dichloride)

using model chemistry: B3LYP/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 B3LYP/6-31+G**
 hartrees
Energy at 0K-1318.558680
Energy at 298.15K-1318.558931
HF Energy-1318.558680
Nuclear repulsion energy186.075012
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 B3LYP/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 492 474 11.82      
2 A1 193 186 0.82      
3 B2 478 461 84.39      

Unscaled Zero Point Vibrational Energy (zpe) 581.3 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 560.5 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 B3LYP/6-31+G**
ABC
0.47900 0.09032 0.07599

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.861
Cl2 0.000 1.634 -0.405
Cl3 0.000 -1.634 -0.405

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.06702.0670
Cl22.06703.2673
Cl32.06703.2673

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 104.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.134      
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 0.648 0.648
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.704 0.000 0.000
y 0.000 -37.788 0.000
z 0.000 0.000 -36.764
Traceless
 xyz
x -2.427 0.000 0.000
y 0.000 0.446 0.000
z 0.000 0.000 1.982
Polar
3z2-r23.964
x2-y2-1.915
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.986 0.000 0.000
y 0.000 9.232 0.000
z 0.000 0.000 5.550


<r2> (average value of r2) Å2
<r2> 131.976
(<r2>)1/2 11.488