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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-2733.208908
Energy at 298.15K-2733.209721
Nuclear repulsion energy629.144531
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' 770 735 0.00      
2 A1' 711 679 0.00      
3 A2" 836 798 152.24      
4 A2" 392 374 51.26      
5 E' 879 840 110.29      
5 E' 879 840 110.22      
6 E' 348 332 44.78      
6 E' 348 332 44.76      
7 E' 136 130 0.12      
7 E' 136 130 0.12      
8 E" 370 353 0.00      
8 E" 370 353 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3087.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2947.7 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
0.10467 0.08833 0.08833

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 1.681 0.000
F3 1.456 -0.841 0.000
F4 -1.456 -0.841 0.000
F5 0.000 0.000 1.704
F6 0.000 0.000 -1.704

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.68101.68101.68101.70391.7039
F21.68102.91162.91162.39362.3936
F31.68102.91162.91162.39362.3936
F41.68102.91162.91162.39362.3936
F51.70392.39362.39362.39363.4079
F61.70392.39362.39362.39363.4079

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 1.610      
2 F -0.313      
3 F -0.313      
4 F -0.313      
5 F -0.335      
6 F -0.335      


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 -41.101 0.000 0.000
y 0.000 -41.101 0.000
z 0.000 0.000 -44.407
Traceless
 xyz
x 1.653 0.000 0.000
y 0.000 1.653 0.000
z 0.000 0.000 -3.306
Polar
3z2-r2-6.613
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 3.432 0.000 0.000
y 0.000 3.431 0.000
z 0.000 0.000 3.639


<r2> (average value of r2) Å2
<r2> 154.918
(<r2>)1/2 12.447