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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-897.305756
Energy at 298.15K-897.308583
HF Energy-897.305756
Nuclear repulsion energy405.058040
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/aug-cc-pVTZ
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 811 799 130.83      
2 A1 567 558 7.74      
3 A1 468 461 21.63      
4 B1 411 405 0.00      
5 B2 520 512 0.00      
6 B2 201 197 0.00      
7 E 730 719 425.71      
7 E 730 719 425.71      
8 E 456 450 0.43      
8 E 456 450 0.43      
9 E 316 311 0.12      
9 E 316 311 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 2991.2 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 2945.5 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/aug-cc-pVTZ
ABC
0.11493 0.11493 0.08097

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

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 -1.382
F3 0.000 1.655 0.259
F4 -1.655 0.000 0.259
F5 0.000 -1.655 0.259
F6 1.655 0.000 0.259

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57691.65641.65641.65641.6564
F21.57692.33042.33042.33042.3304
F31.65642.33042.34083.31032.3408
F41.65642.33042.34082.34083.3103
F51.65642.33043.31032.34082.3408
F61.65642.33042.34083.31032.3408

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 92.200 F2 S1 F4 92.200
F2 S1 F5 92.200 F2 S1 F6 92.200
F3 S1 F4 89.916 F3 S1 F5 175.600
F3 S1 F6 89.916 F4 S1 F5 89.916
F4 S1 F6 175.600 F5 S1 F6 89.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.165      
2 F -0.373      
3 F -0.448      
4 F -0.448      
5 F -0.448      
6 F -0.448      


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 0.228 0.228
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.410 0.000 0.000
y 0.000 -39.410 0.000
z 0.000 0.000 -35.842
Traceless
 xyz
x -1.784 0.000 0.000
y 0.000 -1.784 0.000
z 0.000 0.000 3.568
Polar
3z2-r27.136
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 5.610 0.000 0.000
y 0.000 5.610 0.000
z 0.000 0.000 4.152


<r2> (average value of r2) Å2
<r2> 142.699
(<r2>)1/2 11.946

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-897.305755
Energy at 298.15K-897.308581
HF Energy-897.305755
Nuclear repulsion energy405.042068
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/aug-cc-pVTZ
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' 812 800 130.85      
2 A' 729 718 425.50      
3 A' 567 558 7.66      
4 A' 520 512 0.01      
5 A' 468 461 21.67      
6 A' 456 449 0.49      
7 A' 316 311 0.13      
8 A' 201 198 0.00      
9 A" 731 720 425.73      
10 A" 457 450 0.40      
11 A" 411 405 0.00      
12 A" 316 311 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 2990.9 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 2945.2 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/aug-cc-pVTZ
ABC
0.11498 0.11488 0.08095

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.195 -0.000 0.000
F2 -1.381 -0.002 0.000
F3 0.258 1.656 0.000
F4 0.258 0.001 1.655
F5 0.261 -1.656 0.000
F6 0.258 0.001 -1.655

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57651.65781.65611.65641.6561
F21.57652.33172.32942.33052.3294
F31.65782.33172.34053.31172.3405
F41.65612.32942.34052.34163.3098
F51.65642.33053.31172.34162.3416
F61.65612.32942.34053.30982.3416

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 92.226 F2 S1 F4 92.178
F2 S1 F5 92.221 F2 S1 F6 92.178
F3 S1 F4 89.864 F3 S1 F5 175.553
F3 S1 F6 89.864 F4 S1 F5 89.967
F4 S1 F6 175.644 F5 S1 F6 89.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.165      
2 F -0.373      
3 F -0.448      
4 F -0.448      
5 F -0.448      
6 F -0.448      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.226 -0.012 0.000 0.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.839 -0.001 0.000
y -0.001 -39.422 0.000
z 0.000 0.000 -39.404
Traceless
 xyz
x 3.574 -0.001 0.000
y -0.001 -1.800 0.000
z 0.000 0.000 -1.774
Polar
3z2-r2-3.548
x2-y23.583
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.151 -0.001 0.000
y -0.001 5.614 0.000
z 0.000 0.000 5.608


<r2> (average value of r2) Å2
<r2> 142.713
(<r2>)1/2 11.946