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: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2732.702296
Energy at 298.15K-2732.702997
Nuclear repulsion energy621.170740
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 MP2=FULL/aug-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' 718 696 0.00      
2 A1' 650 630 0.00      
3 A2" 789 765 180.90      
4 A2" 385 373 58.06      
5 E' 807 782 127.08      
5 E' 807 782 127.08      
6 E' 350 339 48.57      
6 E' 350 339 48.57      
7 E' 129 125 0.32      
7 E' 129 125 0.32      
8 E" 363 352 0.00      
8 E" 363 352 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2920.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2830.4 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 MP2=FULL/aug-cc-pVDZ
ABC
0.10201 0.08611 0.08611

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-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 1.703 0.000
F3 1.475 -0.851 0.000
F4 -1.475 -0.851 0.000
F5 0.000 0.000 1.726
F6 0.000 0.000 -1.726

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.70281.70281.70281.72551.7255
F21.70282.94932.94932.42422.4242
F31.70282.94932.94932.42422.4242
F41.70282.94932.94932.42422.4242
F51.72552.42422.42422.42423.4511
F61.72552.42422.42422.42423.4511

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