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

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
1 2 no CS 2A'

Conformer 1 (C4V)

Jump to S1C2
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-892.281845
Energy at 298.15K-892.283589
HF Energy-892.281845
Nuclear repulsion energy 
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 B97D3/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 774 761 76.34      
2 A1 518 510 0.82      
3 A1 298 293 23.37      
4 B1 295 290 0.00      
5 B2 501 493 0.00      
6 B2 116 114 0.00      
7 E 697 685 190.71      
7 E 697 685 190.71      
8 E 321 316 2.26      
8 E 321 316 2.26      
9 E 213 210 0.50      
9 E 213 210 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 2481.7 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 2439.5 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 B97D3/3-21G
ABC
0.10149 0.10149 0.07173

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.207
F2 0.000 0.000 -1.476
F3 0.000 1.759 0.277
F4 -1.759 0.000 0.277
F5 0.000 -1.759 0.277
F6 1.759 0.000 0.277

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.68281.76001.76001.76001.7600
F21.68282.48322.48322.48322.4832
F31.76002.48322.48703.51722.4870
F41.76002.48322.48702.48703.5172
F51.76002.48323.51722.48702.4870
F61.76002.48322.48703.51722.4870

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 91.212 F2 S1 F4 91.212
F2 S1 F5 91.212 F2 S1 F6 91.212
F3 S1 F4 89.974 F3 S1 F5 177.575
F3 S1 F6 89.974 F4 S1 F5 89.974
F4 S1 F6 177.575 F5 S1 F6 89.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.443      
2 F -0.284      
3 F -0.290      
4 F -0.290      
5 F -0.290      
6 F -0.290      


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 0.679 0.679
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.521 0.000 0.000
y 0.000 -39.521 0.000
z 0.000 0.000 -35.030
Traceless
 xyz
x -2.245 0.000 0.000
y 0.000 -2.245 0.000
z 0.000 0.000 4.490
Polar
3z2-r28.981
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 4.589 0.000 0.000
y 0.000 4.589 0.000
z 0.000 0.000 2.532


<r2> (average value of r2) Å2
<r2> 158.140
(<r2>)1/2 12.575

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-892.281845
Energy at 298.15K-892.283588
HF Energy-892.281845
Nuclear repulsion energy 
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 B97D3/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 774 761 76.36      
2 A' 697 685 190.79      
3 A' 519 510 0.82      
4 A' 501 493 0.00      
5 A' 321 315 2.25      
6 A' 298 293 23.35      
7 A' 213 209 0.50      
8 A' 116 114 0.00      
9 A" 697 685 190.93      
10 A" 321 316 2.27      
11 A" 295 290 0.00      
12 A" 213 210 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 2481.8 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 2439.6 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 B97D3/3-21G
ABC
0.10149 0.10148 0.07174

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.207 -0.000 0.000
F2 1.476 -0.002 0.000
F3 -0.280 -1.758 0.000
F4 -0.276 0.001 1.758
F5 -0.276 1.759 0.000
F6 -0.276 0.001 -1.758

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.68291.75991.75981.76011.7598
F21.68292.48412.48272.48412.4827
F31.75992.48412.48723.51712.4872
F41.75982.48272.48722.48653.5168
F51.76012.48413.51712.48652.4865
F61.75982.48272.48723.51682.4865

picture of Sulfur pentafluoride state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 98.545 F2 S1 F4 90.630
F2 S1 F5 87.991 F2 S1 F6 90.630
F3 S1 F4 88.631 F3 S1 F5 173.464
F3 S1 F6 88.631 F4 S1 F5 91.311
F4 S1 F6 177.130 F5 S1 F6 91.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.443      
2 F -0.284      
3 F -0.290      
4 F -0.290      
5 F -0.290      
6 F -0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.678 -0.002 0.000 0.678
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.032 -0.004 0.000
y -0.004 -39.519 0.000
z 0.000 0.000 -39.522
Traceless
 xyz
x 4.489 -0.004 0.000
y -0.004 -2.243 0.000
z 0.000 0.000 -2.246
Polar
3z2-r2-4.492
x2-y24.488
xy-0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.532 0.002 0.000
y 0.002 4.589 0.000
z 0.000 0.000 4.587


<r2> (average value of r2) Å2
<r2> 158.135
(<r2>)1/2 12.575