return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-2733.895169
Energy at 298.15K-2733.895771
HF Energy-2733.895169
Nuclear repulsion energy 
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 B97D3/6-31G*
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' 706 692 0.00      
2 A1' 665 652 0.00      
3 A2" 774 759 134.45      
4 A2" 379 371 42.36      
5 E' 812 796 101.38      
5 E' 812 796 101.38      
6 E' 337 330 36.09      
6 E' 337 330 36.08      
7 E' 129 126 0.12      
7 E' 129 126 0.12      
8 E" 358 351 0.00      
8 E" 358 351 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2897.2 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 2840.4 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 B97D3/6-31G*
ABC
0.10145 0.08565 0.08565

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.707 0.000
F3 1.479 -0.854 0.000
F4 -1.479 -0.854 0.000
F5 0.000 0.000 1.730
F6 0.000 0.000 -1.730

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.70751.70751.70751.73011.7301
F21.70752.95742.95742.43082.4308
F31.70752.95742.95742.43082.4308
F41.70752.95742.95742.43082.4308
F51.73012.43082.43082.43083.4602
F61.73012.43082.43082.43083.4602

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 B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.476      
2 F -0.286      
3 F -0.286      
4 F -0.286      
5 F -0.309      
6 F -0.309      


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 -40.955 0.000 0.000
y 0.000 -40.955 0.000
z 0.000 0.000 -44.014
Traceless
 xyz
x 1.529 0.000 0.000
y 0.000 1.529 0.000
z 0.000 0.000 -3.059
Polar
3z2-r2-6.117
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 3.722 0.000 0.000
y 0.000 3.721 0.000
z 0.000 0.000 4.010


<r2> (average value of r2) Å2
<r2> 158.815
(<r2>)1/2 12.602