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: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-2730.609184
Energy at 298.15K-2730.609846
Nuclear repulsion energy629.349571
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/cc-pVTZ
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' 719 711 0.00      
2 A1' 648 641 0.00      
3 A2" 790 781 155.80      
4 A2" 379 375 50.50      
5 E' 796 788 117.46      
5 E' 796 788 117.47      
6 E' 351 347 38.48      
6 E' 351 347 38.48      
7 E' 121 120 0.38      
7 E' 121 120 0.38      
8 E" 364 360 0.00      
8 E" 364 360 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2900.1 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2868.5 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/cc-pVTZ
ABC
0.10452 0.08847 0.08847

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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 1.682 0.000
F3 1.457 -0.841 0.000
F4 -1.457 -0.841 0.000
F5 0.000 0.000 1.701
F6 0.000 0.000 -1.701

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.68221.68221.68221.70081.7008
F21.68222.91362.91362.39222.3922
F31.68222.91362.91362.39222.3922
F41.68222.91362.91362.39222.3922
F51.70082.39222.39222.39223.4016
F61.70082.39222.39222.39223.4016

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.098      
2 F -0.210      
3 F -0.210      
4 F -0.210      
5 F -0.235      
6 F -0.235      


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 -42.015 0.000 0.000
y 0.000 -42.015 0.000
z 0.000 0.000 -45.073
Traceless
 xyz
x 1.529 0.000 0.000
y 0.000 1.529 0.000
z 0.000 0.000 -3.058
Polar
3z2-r2-6.116
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 4.024 0.000 0.000
y 0.000 4.024 0.000
z 0.000 0.000 4.295


<r2> (average value of r2) Å2
<r2> 155.349
(<r2>)1/2 12.464