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

using model chemistry: BLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-2735.421793
Energy at 298.15K-2735.422233
Nuclear repulsion energy614.737778
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 BLYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1' 654 652 0.00      
2 A1' 596 595 0.00      
3 A2" 721 719 147.35      
4 A2" 367 366 47.96      
5 E' 729 727 113.62      
5 E' 729 727 113.63      
6 E' 338 337 36.54      
6 E' 338 337 36.53      
7 E' 116 116 0.33      
7 E' 116 116 0.33      
8 E" 351 350 0.00      
8 E" 351 350 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2703.5 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 2695.4 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 BLYP/cc-pVTZ
ABC
0.09975 0.08440 0.08440

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.722 0.000
F3 1.491 -0.861 0.000
F4 -1.491 -0.861 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
As11.72191.72191.72191.74161.7416
F21.72192.98252.98252.44912.4491
F31.72192.98252.98252.44912.4491
F41.72192.98252.98252.44912.4491
F51.74162.44912.44912.44913.4832
F61.74162.44912.44912.44913.4832

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 BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.334      
2 F -0.255      
3 F -0.255      
4 F -0.255      
5 F -0.284      
6 F -0.284      


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 -42.487 0.000 0.000
y 0.000 -42.487 0.000
z 0.000 0.000 -45.680
Traceless
 xyz
x 1.597 0.000 0.000
y 0.000 1.597 0.000
z 0.000 0.000 -3.193
Polar
3z2-r2-6.386
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 4.242 0.000 0.000
y 0.000 4.242 0.000
z 0.000 0.000 4.587


<r2> (average value of r2) Å2
<r2> 161.853
(<r2>)1/2 12.722