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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-2728.457972
Energy at 298.15K-2728.458758
Nuclear repulsion energy637.715039
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 LSDA/6-31G(2df,p)
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' 768 756 0.00      
2 A1' 700 689 0.00      
3 A2" 855 841 130.56      
4 A2" 400 394 43.20      
5 E' 860 847 98.63      
5 E' 860 847 98.63      
6 E' 367 361 33.83      
6 E' 367 361 33.83      
7 E' 100 98 0.85      
7 E' 100 98 0.85      
8 E" 392 386 0.00      
8 E" 392 386 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3080.6 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 3031.3 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 LSDA/6-31G(2df,p)
ABC
0.10686 0.09100 0.09100

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.664 0.000
F3 1.441 -0.832 0.000
F4 -1.441 -0.832 0.000
F5 0.000 0.000 1.673
F6 0.000 0.000 -1.673

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.66371.66371.66371.67311.6731
F21.66372.88162.88162.35952.3595
F31.66372.88162.88162.35952.3595
F41.66372.88162.88162.35952.3595
F51.67312.35952.35952.35953.3462
F61.67312.35952.35952.35953.3462

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 LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.428      
2 F -0.079      
3 F -0.079      
4 F -0.079      
5 F -0.095      
6 F -0.095      


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 -41.018 0.000 0.000
y 0.000 -41.018 0.000
z 0.000 0.000 -43.624
Traceless
 xyz
x 1.303 0.000 0.000
y 0.000 1.303 0.000
z 0.000 0.000 -2.606
Polar
3z2-r2-5.212
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 4.023 0.000 0.000
y 0.000 4.022 0.000
z 0.000 0.000 4.179


<r2> (average value of r2) Å2
<r2> 151.279
(<r2>)1/2 12.300