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

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-2735.265005
Energy at 298.15K-2735.265493
Nuclear repulsion energy618.006603
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 B3LYP/6-311G**
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' 665 643 0.00      
2 A1' 609 588 0.00      
3 A2" 738 714 144.29      
4 A2" 374 362 56.45      
5 E' 748 723 109.32      
5 E' 748 723 109.33      
6 E' 340 329 47.09      
6 E' 340 329 47.10      
7 E' 116 113 0.89      
7 E' 116 113 0.89      
8 E" 354 342 0.00      
8 E" 354 342 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2751.0 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 2659.7 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 B3LYP/6-311G**
ABC
0.10089 0.08527 0.08527

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.712 0.000
F3 1.483 -0.856 0.000
F4 -1.483 -0.856 0.000
F5 0.000 0.000 1.733
F6 0.000 0.000 -1.733

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.71221.71221.71221.73331.7333
F21.71222.96562.96562.43642.4364
F31.71222.96562.96562.43642.4364
F41.71222.96562.96562.43642.4364
F51.73332.43642.43642.43643.4666
F61.73332.43642.43642.43643.4666

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 B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.606      
2 F -0.314      
3 F -0.314      
4 F -0.314      
5 F -0.332      
6 F -0.332      


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 -42.719 0.000 0.000
y 0.000 -42.719 0.000
z 0.000 0.000 -46.289
Traceless
 xyz
x 1.785 0.000 0.000
y 0.000 1.785 0.000
z 0.000 0.000 -3.570
Polar
3z2-r2-7.140
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 3.564 0.000 0.000
y 0.000 3.563 0.000
z 0.000 0.000 3.874


<r2> (average value of r2) Å2
<r2> 160.657
(<r2>)1/2 12.675