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All results from a given calculation for AsF5 (Arsenic 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 D3H 1A1'
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-2732.913681
Energy at 298.15K-2732.914455
HF Energy-2732.913681
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
4/u)
Dep P Dep U
1 A1' 764 725 0.00      
2 A1' 686 650 0.00      
3 A2" 798 757 152.23      
4 A2" 394 374 52.93      
5 E' 874 829 110.99      
5 E' 874 829 111.00      
6 E' 349 331 46.23      
6 E' 349 331 46.21      
7 E' 136 129 0.05      
7 E' 136 129 0.05      
8 E" 371 352 0.00      
8 E" 371 352 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3050.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2893.7 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 wB97X-D/6-31G*
ABC
0.10427 0.08790 0.08790

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/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 1.834 0.000
F3 1.588 -0.917 0.000
F4 -1.588 -0.917 0.000
F5 0.000 0.000 1.922
F6 0.000 0.000 -1.922

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.83401.83401.83401.92221.9222
F21.83403.17653.17652.65672.6567
F31.83403.17653.17652.65672.6567
F41.83403.17653.17652.65672.6567
F51.92222.65672.65672.65673.8443
F61.92222.65672.65672.65673.8443

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 wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.655      
2 F -0.322      
3 F -0.322      
4 F -0.322      
5 F -0.345      
6 F -0.345      


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 -41.238 0.000 0.000
y 0.000 -41.238 0.000
z 0.000 0.000 -44.631
Traceless
 xyz
x 1.697 0.000 0.000
y 0.000 1.697 0.000
z 0.000 0.000 -3.393
Polar
3z2-r2-6.787
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 3.426 0.000 0.000
y 0.000 3.424 0.000
z 0.000 0.000 3.647


<r2> (average value of r2) Å2
<r2> 155.613
(<r2>)1/2 12.474