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

using model chemistry: wB97X-D/6-31G*

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/6-31G*
 hartrees
Energy at 0K-897.091437
Energy at 298.15K-897.094593
HF Energy-897.091437
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 wB97X-D/6-31G*
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 908 861 142.56      
2 A1 646 613 6.24      
3 A1 513 486 32.73      
4 B1 430 408 0.00      
5 B2 611 579 0.00      
6 B2 216 205 0.00      
7 E 862 817 420.33      
7 E 862 817 420.33      
8 E 487 462 3.56      
8 E 487 462 3.56      
9 E 332 315 0.10      
9 E 332 315 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 3341.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3169.4 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/6-31G*
ABC
0.11872 0.11872 0.08370

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.213
F2 0.000 0.000 -1.360
F3 0.000 1.626 0.245
F4 -1.626 0.000 0.245
F5 0.000 -1.626 0.245
F6 1.626 0.000 0.245

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57301.62611.62611.62611.6261
F21.57302.28502.28502.28502.2850
F31.62612.28502.29913.25142.2991
F41.62612.28502.29912.29913.2514
F51.62612.28503.25142.29912.2991
F61.62612.28502.29913.25142.2991

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 91.151 F2 S1 F4 91.151
F2 S1 F5 91.151 F2 S1 F6 91.151
F3 S1 F4 89.977 F3 S1 F5 177.699
F3 S1 F6 89.977 F4 S1 F5 89.977
F4 S1 F6 177.699 F5 S1 F6 89.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.535      
2 F -0.275      
3 F -0.315      
4 F -0.315      
5 F -0.315      
6 F -0.315      


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 0.450 0.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.314 0.000 0.000
y 0.000 -38.314 0.000
z 0.000 0.000 -34.910
Traceless
 xyz
x -1.702 0.000 0.000
y 0.000 -1.702 0.000
z 0.000 0.000 3.404
Polar
3z2-r26.809
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 3.929 0.000 0.000
y 0.000 3.929 0.000
z 0.000 0.000 2.779


<r2> (average value of r2) Å2
<r2> 138.232
(<r2>)1/2 11.757

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-897.091211
Energy at 298.15K-897.094385
HF Energy-897.091211
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 wB97X-D/6-31G*
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' 903 857 141.75      
2 A' 861 817 414.64      
3 A' 646 613 7.34      
4 A' 612 580 0.03      
5 A' 517 491 32.19      
6 A' 484 459 3.52      
7 A' 326 309 0.08      
8 A' 219 208 0.01      
9 A" 865 821 416.45      
10 A" 499 473 4.48      
11 A" 431 409 0.00      
12 A" 339 322 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 3351.0 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3178.4 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/6-31G*
ABC
0.11899 0.11898 0.08377

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.196 0.083 0.000
F2 -1.384 0.033 0.000
F3 0.401 1.595 0.000
F4 0.212 0.118 1.670
F5 0.212 -2.012 0.000
F6 0.212 0.118 -1.670

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.58091.52581.66992.09511.6699
F21.58092.37232.31102.59332.3110
F31.52582.37232.23753.61202.2375
F41.66992.31102.23752.70593.3390
F52.09512.59333.61202.70592.7059
F61.66992.31102.23753.33902.7059

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 99.550 F2 S1 F4 90.575
F2 S1 F5 88.585 F2 S1 F6 90.575
F3 S1 F4 88.759 F3 S1 F5 171.865
F3 S1 F6 88.759 F4 S1 F5 91.175
F4 S1 F6 177.408 F5 S1 F6 91.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.535      
2 F -0.278      
3 F -0.314      
4 F -0.316      
5 F -0.312      
6 F -0.316      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.525 0.056 0.000 0.528
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.926 -0.111 0.000
y -0.111 -38.239 0.000
z 0.000 0.000 -38.327
Traceless
 xyz
x 3.357 -0.111 0.000
y -0.111 -1.612 0.000
z 0.000 0.000 -1.745
Polar
3z2-r2-3.489
x2-y23.313
xy-0.111
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.779 0.035 0.000
y 0.035 3.939 0.000
z 0.000 0.000 3.918


<r2> (average value of r2) Å2
<r2> 138.031
(<r2>)1/2 11.749