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All results from a given calculation for S2F10 (disulphur decafluoride)

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-1018.186709
Energy at 298.15K 
HF Energy-1018.186709
Nuclear repulsion energy842.728623
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/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.388
S2 0.000 0.000 -1.388
F3 0.000 1.784 1.360
F4 -1.784 0.000 1.360
F5 0.000 -1.784 1.360
F6 1.784 0.000 1.360
F7 0.000 0.000 3.111
F8 1.262 1.262 -1.360
F9 1.262 -1.262 -1.360
F10 -1.262 -1.262 -1.360
F11 -1.262 1.262 -1.360
F12 0.000 0.000 -3.111

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.77591.78471.78471.78471.78471.72273.27633.27633.27633.27634.4986
S22.77593.27633.27633.27633.27634.49861.78471.78471.78471.78471.7227
F31.78473.27632.52363.56902.52362.50013.04314.27404.27403.04314.8134
F41.78473.27632.52362.52363.56902.50014.27404.27403.04313.04314.8134
F51.78473.27633.56902.52362.52362.50014.27403.04313.04314.27404.8134
F61.78473.27632.52363.56902.52362.50013.04313.04314.27404.27404.8134
F71.72274.49862.50012.50012.50012.50014.81344.81344.81344.81346.2214
F83.27631.78473.04314.27404.27403.04314.81342.52363.56902.52362.5001
F93.27631.78474.27404.27403.04313.04314.81342.52362.52363.56902.5001
F103.27631.78474.27403.04313.04314.27404.81343.56902.52362.52362.5001
F113.27631.78473.04313.04314.27404.27404.81342.52363.56902.52362.5001
F124.49861.72274.81344.81344.81344.81346.22142.50012.50012.50012.5001

picture of disulphur decafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F8 89.093 S1 S2 F9 89.093
S1 S2 F10 89.093 S1 S2 F11 89.093
S1 S2 F12 180.000 S2 S1 F3 89.093
S2 S1 F4 89.093 S2 S1 F5 89.093
S2 S1 F6 89.093 S2 S1 F7 180.000
F3 S1 F4 89.986 F3 S1 F5 178.186
F3 S1 F6 89.986 F3 S1 F7 90.907
F4 S1 F5 89.986 F4 S1 F6 178.186
F4 S1 F7 90.907 F5 S1 F6 89.986
F5 S1 F7 90.907 F6 S1 F7 90.907
F8 S2 F9 89.986 F8 S2 F10 178.186
F8 S2 F11 89.986 F8 S2 F12 90.907
F9 S2 F10 89.986 F9 S2 F11 178.186
F9 S2 F12 90.907 F10 S2 F11 89.986
F10 S2 F12 90.907 F11 S2 F12 90.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.455      
2 S 1.455      
3 F -0.297      
4 F -0.297      
5 F -0.297      
6 F -0.297      
7 F -0.267      
8 F -0.297      
9 F -0.297      
10 F -0.297      
11 F -0.297      
12 F -0.267      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -83.856 0.000 0.000
y 0.000 -83.856 0.000
z 0.000 0.000 -78.946
Traceless
 xyz
x -2.455 0.000 0.000
y 0.000 -2.455 0.000
z 0.000 0.000 4.910
Polar
3z2-r29.820
x2-y20.000
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 611.032
(<r2>)1/2 24.719