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All results from a given calculation for SF5 (Sulfur pentafluoride)

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-883.044563
Energy at 298.15K 
HF Energy-883.044563
Nuclear repulsion energy329.327475
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 HF/STO-3G
Rotational Constants (cm-1) from geometry optimized at HF/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.247
F2 0.000 0.000 -4.772
F3 0.000 1.566 0.639
F4 -1.566 0.000 0.639
F5 0.000 -1.566 0.639
F6 1.566 0.000 0.639

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S16.01881.67991.67991.67991.6799
F26.01885.63285.63285.63285.6328
F31.67995.63282.21473.13202.2147
F41.67995.63282.21472.21473.1320
F51.67995.63283.13202.21472.2147
F61.67995.63282.21473.13202.2147

picture of Sulfur pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 68.780 F2 S1 F4 68.780
F2 S1 F5 68.780 F2 S1 F6 68.780
F3 S1 F4 82.472 F3 S1 F5 137.559
F3 S1 F6 82.472 F4 S1 F5 82.472
F4 S1 F6 137.559 F5 S1 F6 82.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.943      
2 F 0.000      
3 F -0.236      
4 F -0.236      
5 F -0.236      
6 F -0.236      


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 1.365 1.365
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.512 0.000 0.000
y 0.000 -34.512 0.000
z 0.000 0.000 -27.275
Traceless
 xyz
x -3.619 0.000 0.000
y 0.000 -3.619 0.000
z 0.000 0.000 7.238
Polar
3z2-r214.476
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> 352.846
(<r2>)1/2 18.784