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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-897.245451
Energy at 298.15K-897.248477
HF Energy-897.245451
Nuclear repulsion energy409.542186
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 wB97X-D/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 862 824 160.58      
2 A1 596 570 6.24      
3 A1 503 481 42.35      
4 B1 421 402 0.00      
5 B2 557 533 0.00      
6 B2 213 204 0.00      
7 E 774 741 470.32      
7 E 774 741 470.32      
8 E 480 459 1.27      
8 E 480 459 1.27      
9 E 326 312 0.00      
9 E 326 312 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3155.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3017.9 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 wB97X-D/6-311G**
ABC
0.11765 0.11765 0.08276

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.203
F2 0.000 0.000 -1.370
F3 0.000 1.630 0.252
F4 -1.630 0.000 0.252
F5 0.000 -1.630 0.252
F6 1.630 0.000 0.252

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57321.63091.63091.63091.6309
F21.57322.29972.29972.29972.2997
F31.63092.29972.30543.26042.3054
F41.63092.29972.30542.30543.2604
F51.63092.29973.26042.30542.3054
F61.63092.29972.30543.26042.3054

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 91.716 F2 S1 F4 91.716
F2 S1 F5 91.716 F2 S1 F6 91.716
F3 S1 F4 89.949 F3 S1 F5 176.569
F3 S1 F6 89.949 F4 S1 F5 89.949
F4 S1 F6 176.569 F5 S1 F6 89.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.458      
2 F -0.256      
3 F -0.300      
4 F -0.300      
5 F -0.300      
6 F -0.300      


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 0.524 0.524
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.241 0.000 0.000
y 0.000 -40.241 0.000
z 0.000 0.000 -35.927
Traceless
 xyz
x -2.157 0.000 0.000
y 0.000 -2.157 0.000
z 0.000 0.000 4.314
Polar
3z2-r28.627
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 3.919 0.000 0.000
y 0.000 3.919 0.000
z 0.000 0.000 2.539


<r2> (average value of r2) Å2
<r2> 140.395
(<r2>)1/2 11.849

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-897.245451
Energy at 298.15K-897.248479
HF Energy-897.245451
Nuclear repulsion energy409.583876
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 wB97X-D/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' 863 825 160.64      
2 A' 774 741 470.31      
3 A' 596 570 6.22      
4 A' 557 533 0.00      
5 A' 503 481 42.43      
6 A' 480 459 1.29      
7 A' 326 312 0.00      
8 A' 213 204 0.00      
9 A" 774 741 470.33      
10 A" 480 459 1.30      
11 A" 421 402 0.00      
12 A" 326 312 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3156.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3019.1 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 wB97X-D/6-311G**
ABC
0.11768 0.11768 0.08277

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.194 0.087 0.000
F2 -1.390 0.050 0.000
F3 0.425 1.591 0.000
F4 0.207 0.114 1.683
F5 0.207 -2.025 0.000
F6 0.207 0.114 -1.683

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.58441.52121.68372.11171.6837
F21.58442.38102.32132.61782.3213
F31.52122.38102.24963.62182.2496
F41.68372.32132.24962.72203.3669
F52.11172.61783.62182.72202.7220
F61.68372.32132.24963.36692.7220

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 100.093 F2 S1 F4 90.464
F2 S1 F5 89.001 F2 S1 F6 90.464
F3 S1 F4 89.016 F3 S1 F5 170.906
F3 S1 F6 89.016 F4 S1 F5 90.925
F4 S1 F6 177.944 F5 S1 F6 90.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.458      
2 F -0.256      
3 F -0.300      
4 F -0.300      
5 F -0.300      
6 F -0.300      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.523 -0.001 0.000 0.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.924 0.000 0.000
y 0.000 -40.242 0.000
z 0.000 0.000 -40.241
Traceless
 xyz
x 4.317 0.000 0.000
y 0.000 -2.159 0.000
z 0.000 0.000 -2.158
Polar
3z2-r2-4.316
x2-y24.317
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.538 0.000 0.000
y 0.000 3.919 0.000
z 0.000 0.000 3.919


<r2> (average value of r2) Å2
<r2> 140.374
(<r2>)1/2 11.848