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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-503.135297
Energy at 298.15K-503.135992
Nuclear repulsion energy230.415075
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 HF/LANL2DZ
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' 708 637 0.00      
2 A1' 649 584 0.00      
3 A2" 800 720 151.98      
4 A2" 388 350 103.70      
5 E' 805 724 104.52      
5 E' 805 724 104.52      
6 E' 356 320 94.89      
6 E' 356 320 94.89      
7 E' 132 119 1.23      
7 E' 132 119 1.23      
8 E" 371 334 0.00      
8 E" 371 334 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2936.2 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2642.2 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 HF/LANL2DZ
ABC
0.10080 0.08523 0.08523

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.713 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
As11.71291.71291.71291.73351.7335
F21.71292.96692.96692.43702.4370
F31.71292.96692.96692.43702.4370
F41.71292.96692.96692.43702.4370
F51.73352.43702.43702.43703.4670
F61.73352.43702.43702.43703.4670

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 HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 2.476      
2 F -0.481      
3 F -0.481      
4 F -0.481      
5 F -0.516      
6 F -0.516      


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 -42.017 0.000 0.000
y 0.000 -42.017 0.000
z 0.000 0.000 -47.279
Traceless
 xyz
x 2.631 0.000 0.000
y 0.000 2.631 0.000
z 0.000 0.000 -5.262
Polar
3z2-r2-10.523
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 2.841 0.000 0.000
y 0.000 2.841 0.000
z 0.000 0.000 3.074


<r2> (average value of r2) Å2
<r2> 160.650
(<r2>)1/2 12.675