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: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-2729.568841
Energy at 298.15K-2729.569560
Nuclear repulsion energy612.744596
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 CCD/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' 713 684 0.00      
2 A1' 685 657 0.00      
3 A2" 819 786 117.76      
4 A2" 380 364 83.47      
5 E' 836 803 86.36      
5 E' 836 803 86.36      
6 E' 344 330 76.65      
6 E' 344 330 76.65      
7 E' 141 135 0.25      
7 E' 141 135 0.25      
8 E" 357 343 0.00      
8 E" 357 343 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2976.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2855.8 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 CCD/6-31G
ABC
0.09902 0.08388 0.08388

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.728 0.000
F3 1.497 -0.864 0.000
F4 -1.497 -0.864 0.000
F5 0.000 0.000 1.746
F6 0.000 0.000 -1.746

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.72831.72831.72831.74611.7461
F21.72832.99352.99352.45682.4568
F31.72832.99352.99352.45682.4568
F41.72832.99352.99352.45682.4568
F51.74612.45682.45682.45683.4922
F61.74612.45682.45682.45683.4922

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