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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 (Sulfur dichloride)

using model chemistry: B3LYP/aug-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 B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-1318.683081
Energy at 298.15K-1318.683366
HF Energy-1318.683081
Nuclear repulsion energy187.808648
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/aug-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 506 490 8.60      
2 A1 196 190 0.30      
3 B2 492 476 73.97      

Unscaled Zero Point Vibrational Energy (zpe) 597.1 cm-1
Scaled (by 0.9675) 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 B3LYP/aug-cc-pVTZ
ABC
0.48079 0.09255 0.07761

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.860
Cl2 0.000 1.614 -0.405
Cl3 0.000 -1.614 -0.405

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.05002.0500
Cl22.05003.2277
Cl32.05003.2277

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 103.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.247      
2 Cl -0.124      
3 Cl -0.124      


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 0.469 0.469
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.357 0.000 0.000
y 0.000 -36.857 0.000
z 0.000 0.000 -36.265
Traceless
 xyz
x -2.796 0.000 0.000
y 0.000 0.954 0.000
z 0.000 0.000 1.842
Polar
3z2-r23.683
x2-y2-2.500
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.711 0.000 0.000
y 0.000 10.617 0.000
z 0.000 0.000 7.191


<r2> (average value of r2) Å2
<r2> 129.354
(<r2>)1/2 11.373