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

using model chemistry: SVWN/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at SVWN/6-31G*
 hartrees
Energy at 0K-893.989130
Energy at 298.15K-893.992127
HF Energy-893.989130
Nuclear repulsion energy411.093795
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 SVWN/6-31G*
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 893 876 125.52      
2 A1 641 629 4.63      
3 A1 474 465 23.60      
4 B1 407 399 0.00      
5 B2 608 596 0.00      
6 B2 205 201 0.00      
7 E 867 851 360.55      
7 E 867 851 360.55      
8 E 459 451 3.89      
8 E 459 451 3.89      
9 E 313 307 0.17      
9 E 313 307 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 3253.7 cm-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 3191.9 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 SVWN/6-31G*
ABC
0.11863 0.11863 0.08354

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.212
F2 0.000 0.000 -1.361
F3 0.000 1.630 0.246
F4 -1.630 0.000 0.246
F5 0.000 -1.630 0.246
F6 1.630 0.000 0.246

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57251.62991.62991.62991.6299
F21.57252.28842.28842.28842.2884
F31.62992.28842.30453.25912.3045
F41.62992.28842.30452.30453.2591
F51.62992.28843.25912.30452.3045
F61.62992.28842.30453.25912.3045

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 91.202 F2 S1 F4 91.202
F2 S1 F5 91.202 F2 S1 F6 91.202
F3 S1 F4 89.975 F3 S1 F5 177.595
F3 S1 F6 89.975 F4 S1 F5 89.975
F4 S1 F6 177.595 F5 S1 F6 89.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.256      
2 F -0.223      
3 F -0.258      
4 F -0.258      
5 F -0.258      
6 F -0.258      


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 0.346 0.346
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.870 0.000 0.000
y 0.000 -37.870 0.000
z 0.000 0.000 -35.101
Traceless
 xyz
x -1.384 0.000 0.000
y 0.000 -1.384 0.000
z 0.000 0.000 2.769
Polar
3z2-r25.538
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 4.115 0.000 0.000
y 0.000 4.115 0.000
z 0.000 0.000 2.911


<r2> (average value of r2) Å2
<r2> 138.230
(<r2>)1/2 11.757