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: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-2702.210560
Energy at 298.15K-2702.209761
Nuclear repulsion energy593.688058
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 BLYP/STO-3G
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' 599 554 0.00      
2 A1' 549 508 0.00      
3 A2" 688 636 61.81      
4 A2" 313 290 22.25      
5 E' 652 603 45.54      
5 E' 652 603 45.54      
6 E' 269 249 15.95      
6 E' 269 249 15.95      
7 E' 24 22 0.81      
7 E' 24 22 0.81      
8 E" 294 272 0.00      
8 E" 294 272 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2312.6 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 2139.6 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 BLYP/STO-3G
ABC
0.09222 0.07902 0.07902

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.791 0.000
F3 1.551 -0.895 0.000
F4 -1.551 -0.895 0.000
F5 0.000 0.000 1.791
F6 0.000 0.000 -1.791

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.79081.79081.79081.79151.7915
F21.79083.10183.10182.53312.5331
F31.79083.10183.10182.53312.5331
F41.79083.10183.10182.53312.5331
F51.79152.53312.53312.53313.5830
F61.79152.53312.53312.53313.5830

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 BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.933      
2 F -0.181      
3 F -0.181      
4 F -0.181      
5 F -0.196      
6 F -0.196      


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 -37.341 0.000 0.000
y 0.000 -37.341 0.000
z 0.000 0.000 -39.532
Traceless
 xyz
x 1.096 0.000 0.000
y 0.000 1.096 0.000
z 0.000 0.000 -2.191
Polar
3z2-r2-4.383
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 2.482 0.000 0.000
y 0.000 2.482 0.000
z 0.000 0.000 2.926


<r2> (average value of r2) Å2
<r2> 168.141
(<r2>)1/2 12.967