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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-2735.441047
Energy at 298.15K-2735.441630
Nuclear repulsion energy623.682368
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 B1B95/6-311G**
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' 692 665 0.00      
2 A1' 630 605 0.00      
3 A2" 767 737 154.40      
4 A2" 380 365 59.26      
5 E' 777 746 114.84      
5 E' 777 746 114.78      
6 E' 346 332 49.85      
6 E' 346 332 49.83      
7 E' 118 113 1.01      
7 E' 118 113 1.01      
8 E" 360 346 0.00      
8 E" 360 346 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2835.4 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2722.2 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 B1B95/6-311G**
ABC
0.10277 0.08684 0.08684

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.696 0.000
F3 1.469 -0.848 0.000
F4 -1.469 -0.848 0.000
F5 0.000 0.000 1.718
F6 0.000 0.000 -1.718

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.69651.69651.69651.71771.7177
F21.69652.93842.93842.41432.4143
F31.69652.93842.93842.41432.4143
F41.69652.93842.93842.41432.4143
F51.71772.41432.41432.41433.4354
F61.71772.41432.41432.41433.4354

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 B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.588      
2 F -0.310      
3 F -0.310      
4 F -0.310      
5 F -0.329      
6 F -0.329      


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 -42.436 0.000 0.000
y 0.000 -42.436 0.000
z 0.000 0.000 -46.034
Traceless
 xyz
x 1.799 0.000 0.000
y 0.000 1.799 0.000
z 0.000 0.000 -3.599
Polar
3z2-r2-7.198
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 3.452 0.000 0.000
y 0.000 3.451 0.000
z 0.000 0.000 3.722


<r2> (average value of r2) Å2
<r2> 158.072
(<r2>)1/2 12.573