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

using model chemistry: B97D3/6-31+G**

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 B97D3/6-31+G**
 hartrees
Energy at 0K-897.057162
Energy at 298.15K-897.059771
HF Energy-897.057162
Nuclear repulsion energy399.893098
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 B97D3/6-31+G**
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 798 784 149.03      
2 A1 558 548 6.64      
3 A1 433 425 25.99      
4 B1 390 383 0.00      
5 B2 512 503 0.00      
6 B2 183 180 0.00      
7 E 727 714 442.80      
7 E 727 714 442.80      
8 E 428 420 0.03      
8 E 428 420 0.03      
9 E 298 293 0.03      
9 E 298 293 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 2888.9 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 2839.2 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 B97D3/6-31+G**
ABC
0.11192 0.11192 0.07904

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

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 -1.404
F3 0.000 1.675 0.264
F4 -1.675 0.000 0.264
F5 0.000 -1.675 0.264
F6 1.675 0.000 0.264

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.59961.67671.67671.67671.6767
F21.59962.36432.36432.36432.3643
F31.67672.36432.36933.35062.3693
F41.67672.36432.36932.36933.3506
F51.67672.36433.35062.36932.3693
F61.67672.36432.36933.35062.3693

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 92.613 F2 S1 F4 92.613
F2 S1 F5 92.613 F2 S1 F6 92.613
F3 S1 F4 89.881 F3 S1 F5 174.774
F3 S1 F6 89.881 F4 S1 F5 89.881
F4 S1 F6 174.774 F5 S1 F6 89.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.099      
2 F -0.439      
3 F -0.415      
4 F -0.415      
5 F -0.415      
6 F -0.415      


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 0.336 0.336
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.174 0.000 0.000
y 0.000 -40.174 0.000
z 0.000 0.000 -36.081
Traceless
 xyz
x -2.046 0.000 0.000
y 0.000 -2.046 0.000
z 0.000 0.000 4.092
Polar
3z2-r28.185
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 5.453 0.000 0.000
y 0.000 5.453 0.000
z 0.000 0.000 3.783


<r2> (average value of r2) Å2
<r2> 146.149
(<r2>)1/2 12.089

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-897.057161
Energy at 298.15K-897.059768
HF Energy-897.057161
Nuclear repulsion energy399.836816
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 B97D3/6-31+G**
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' 798 785 149.05      
2 A' 725 713 442.42      
3 A' 557 548 6.58      
4 A' 511 503 0.00      
5 A' 433 425 25.99      
6 A' 427 420 0.04      
7 A' 298 293 0.04      
8 A' 183 180 0.00      
9 A" 726 714 442.64      
10 A" 428 420 0.03      
11 A" 389 383 0.00      
12 A" 298 293 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 2887.3 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 2837.6 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 B97D3/6-31+G**
ABC
0.11191 0.11187 0.07900

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.195 -0.000 0.000
F2 -1.404 -0.002 0.000
F3 0.264 1.676 0.000
F4 0.264 0.002 1.675
F5 0.266 -1.676 0.000
F6 0.264 0.002 -1.675

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.59941.67751.67691.67701.6769
F21.59942.36552.36392.36462.3639
F31.67752.36552.36863.35172.3686
F41.67692.36392.36862.37093.3510
F51.67702.36463.35172.37092.3709
F61.67692.36392.36863.35102.3709

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 100.158 F2 S1 F4 90.313
F2 S1 F5 89.367 F2 S1 F6 90.313
F3 S1 F4 89.371 F3 S1 F5 170.475
F3 S1 F6 89.371 F4 S1 F5 90.586
F4 S1 F6 178.677 F5 S1 F6 90.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.099      
2 F -0.439      
3 F -0.415      
4 F -0.415      
5 F -0.415      
6 F -0.415      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.334 -0.007 0.000 0.334
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.079 0.000 0.000
y 0.000 -40.180 0.000
z 0.000 0.000 -40.175
Traceless
 xyz
x 4.099 0.000 0.000
y 0.000 -2.053 0.000
z 0.000 0.000 -2.046
Polar
3z2-r2-4.091
x2-y24.101
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.783 -0.001 0.000
y -0.001 5.458 0.000
z 0.000 0.000 5.455


<r2> (average value of r2) Å2
<r2> 146.188
(<r2>)1/2 12.091