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

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-129.087151
Energy at 298.15K-129.090843
HF Energy-129.087151
Nuclear repulsion energy178.775938
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/CEP-121G*
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 978 883 193.73      
2 A1 700 632 16.76      
3 A1 602 544 48.14      
4 B1 498 450 0.00      
5 B2 657 593 0.00      
6 B2 265 240 0.00      
7 E 928 838 585.14      
7 E 928 838 585.14      
8 E 566 512 7.66      
8 E 566 512 7.66      
9 E 387 349 0.12      
9 E 387 349 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 3730.9 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 3370.5 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 HF/CEP-121G*
ABC
0.12378 0.12378 0.08747

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.205
F2 0.000 0.000 -1.338
F3 0.000 1.592 0.243
F4 -1.592 0.000 0.243
F5 0.000 -1.592 0.243
F6 1.592 0.000 0.243

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.54251.59301.59301.59301.5930
F21.54252.24402.24402.24402.2440
F31.59302.24402.25213.18502.2521
F41.59302.24402.25212.25213.1850
F51.59302.24403.18502.25212.2521
F61.59302.24402.25213.18502.2521

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 91.383 F2 S1 F4 91.383
F2 S1 F5 91.383 F2 S1 F6 91.383
F3 S1 F4 89.967 F3 S1 F5 177.234
F3 S1 F6 89.967 F4 S1 F5 89.967
F4 S1 F6 177.234 F5 S1 F6 89.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.439      
2 F -0.232      
3 F -0.302      
4 F -0.302      
5 F -0.302      
6 F -0.302      


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 0.583 0.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.212 0.000 0.000
y 0.000 -39.212 0.000
z 0.000 0.000 -35.100
Traceless
 xyz
x -2.056 0.000 0.000
y 0.000 -2.056 0.000
z 0.000 0.000 4.112
Polar
3z2-r28.224
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 3.682 0.000 0.000
y 0.000 3.682 0.000
z 0.000 0.000 2.702


<r2> (average value of r2) Å2
<r2> 109.077
(<r2>)1/2 10.444