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All results from a given calculation for AsF5 (Arsenic pentafluoride)

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-2732.862062
Energy at 298.15K-2732.862605
Nuclear repulsion energy613.705850
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 B1B95/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 699 667 0.00      
2 A1' 677 646 0.00      
3 A2" 809 771 114.34      
4 A2" 357 340 65.72      
5 E' 823 785 88.93      
5 E' 823 785 88.84      
6 E' 323 308 58.32      
6 E' 323 308 58.30      
7 E' 131 125 0.24      
7 E' 131 125 0.24      
8 E" 335 319 0.00      
8 E" 335 319 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2881.7 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2748.3 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 B1B95/6-31G
ABC
0.09926 0.08417 0.08417

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.726 0.000
F3 1.495 -0.863 0.000
F4 -1.495 -0.863 0.000
F5 0.000 0.000 1.742
F6 0.000 0.000 -1.742

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.72621.72621.72621.74241.7424
F21.72622.98982.98982.45272.4527
F31.72622.98982.98982.45272.4527
F41.72622.98982.98982.45272.4527
F51.74242.45272.45272.45273.4849
F61.74242.45272.45272.45273.4849

picture of Arsenic pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 As1 F3 120.000 F2 As1 F4 120.000
F2 As1 F5 90.000 F2 As1 F6 90.000
F3 As1 F4 120.000 F3 As1 F5 90.000
F3 As1 F6 90.000 F4 As1 F5 90.000
F4 As1 F6 90.000 F5 As1 F6 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 2.076      
2 F -0.402      
3 F -0.402      
4 F -0.402      
5 F -0.435      
6 F -0.435      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -43.784 0.000 0.000
y 0.000 -43.784 0.000
z 0.000 0.000 -47.822
Traceless
 xyz
x 2.019 0.000 0.000
y 0.000 2.019 0.000
z 0.000 0.000 -4.039
Polar
3z2-r2-8.077
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 3.204 0.000 0.000
y 0.000 3.203 0.000
z 0.000 0.000 3.535


<r2> (average value of r2) Å2
<r2> 163.289
(<r2>)1/2 12.778