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

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-897.187025
Energy at 298.15K-897.189604
HF Energy-897.187025
Nuclear repulsion energy400.087956
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 B97D3/6-311G**
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 784 772 144.56      
2 A1 541 533 4.47      
3 A1 433 426 27.97      
4 B1 386 381 0.00      
5 B2 502 495 0.00      
6 B2 184 181 0.00      
7 E 704 694 393.19      
7 E 704 694 393.19      
8 E 427 421 0.02      
8 E 427 421 0.02      
9 E 297 293 0.02      
9 E 297 293 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2842.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2802.0 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 B97D3/6-311G**
ABC
0.11213 0.11213 0.07894

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.195
F2 0.000 0.000 -1.398
F3 0.000 1.676 0.263
F4 -1.676 0.000 0.263
F5 0.000 -1.676 0.263
F6 1.676 0.000 0.263

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.59271.67771.67771.67771.6777
F21.59272.35952.35952.35952.3595
F31.67772.35952.37073.35262.3707
F41.67772.35952.37072.37073.3526
F51.67772.35953.35262.37072.3707
F61.67772.35952.37073.35262.3707

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 92.470 F2 S1 F4 92.470
F2 S1 F5 92.470 F2 S1 F6 92.470
F3 S1 F4 89.894 F3 S1 F5 175.060
F3 S1 F6 89.894 F4 S1 F5 89.894
F4 S1 F6 175.060 F5 S1 F6 89.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.373      
2 F -0.240      
3 F -0.283      
4 F -0.283      
5 F -0.283      
6 F -0.283      


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 0.408 0.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.092 0.000 0.000
y 0.000 -40.092 0.000
z 0.000 0.000 -35.863
Traceless
 xyz
x -2.114 0.000 0.000
y 0.000 -2.114 0.000
z 0.000 0.000 4.228
Polar
3z2-r28.457
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 4.425 0.000 0.000
y 0.000 4.425 0.000
z 0.000 0.000 2.800


<r2> (average value of r2) Å2
<r2> 145.996
(<r2>)1/2 12.083

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-897.187024
Energy at 298.15K-897.189600
HF Energy-897.187024
Nuclear repulsion energy400.011344
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 B97D3/6-311G**
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' 784 772 144.56      
2 A' 703 693 392.78      
3 A' 541 533 4.45      
4 A' 501 494 0.01      
5 A' 432 426 27.85      
6 A' 426 420 0.11      
7 A' 297 293 0.02      
8 A' 184 181 0.00      
9 A" 704 694 392.93      
10 A" 426 420 0.03      
11 A" 386 381 0.00      
12 A" 297 293 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2840.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2799.9 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 B97D3/6-311G**
ABC
0.11209 0.11207 0.07891

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.195 -0.001 0.000
F2 -1.398 -0.001 0.000
F3 0.263 1.677 0.000
F4 0.263 0.001 1.677
F5 0.263 -1.677 0.000
F6 0.263 0.001 -1.677

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.59271.67911.67791.67721.6779
F21.59272.36092.35982.35912.3598
F31.67912.36092.37073.35362.3707
F41.67792.35982.37072.37163.3531
F51.67722.35913.35362.37162.3716
F61.67792.35982.37073.35312.3716

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 99.879 F2 S1 F4 90.267
F2 S1 F5 89.090 F2 S1 F6 90.267
F3 S1 F4 89.463 F3 S1 F5 171.031
F3 S1 F6 89.463 F4 S1 F5 90.503
F4 S1 F6 178.869 F5 S1 F6 90.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.373      
2 F -0.240      
3 F -0.284      
4 F -0.283      
5 F -0.283      
6 F -0.283      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.406 -0.014 0.000 0.406
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.862 -0.005 0.000
y -0.005 -40.097 0.000
z 0.000 0.000 -40.093
Traceless
 xyz
x 4.233 -0.005 0.000
y -0.005 -2.119 0.000
z 0.000 0.000 -2.113
Polar
3z2-r2-4.227
x2-y24.235
xy-0.005
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.801 0.000 0.000
y 0.000 4.429 0.000
z 0.000 0.000 4.428


<r2> (average value of r2) Å2
<r2> 146.046
(<r2>)1/2 12.085