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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2731.406923
Energy at 298.15K-2731.407947
Nuclear repulsion energy631.089876
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/cc-pVDZ
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' 796 723 0.00      
2 A1' 707 642 0.00      
3 A2" 869 789 197.65      
4 A2" 417 379 86.30      
5 E' 886 804 140.46      
5 E' 886 804 140.46      
6 E' 387 351 75.77      
6 E' 387 351 75.77      
7 E' 137 125 1.48      
7 E' 137 125 1.48      
8 E" 399 362 0.00      
8 E" 399 362 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3203.0 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2908.3 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 HF/cc-pVDZ
ABC
0.10544 0.08883 0.08883

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.675 0.000
F3 1.450 -0.837 0.000
F4 -1.450 -0.837 0.000
F5 0.000 0.000 1.700
F6 0.000 0.000 -1.700

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.67491.67491.67491.70021.7002
F21.67492.90102.90102.38662.3866
F31.67492.90102.90102.38662.3866
F41.67492.90102.90102.38662.3866
F51.70022.38662.38662.38663.4003
F61.70022.38662.38662.38663.4003

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.990      
2 F -0.386      
3 F -0.386      
4 F -0.386      
5 F -0.415      
6 F -0.415      


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 -42.764 0.000 0.000
y 0.000 -42.764 0.000
z 0.000 0.000 -47.210
Traceless
 xyz
x 2.223 0.000 0.000
y 0.000 2.223 0.000
z 0.000 0.000 -4.447
Polar
3z2-r2-8.893
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 2.751 0.000 0.000
y 0.000 2.751 0.000
z 0.000 0.000 2.938


<r2> (average value of r2) Å2
<r2> 155.405
(<r2>)1/2 12.466