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

using model chemistry: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-2732.492665
Energy at 298.15K-2732.493394
Nuclear repulsion energy619.321231
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/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' 727 692 0.00      
2 A1' 665 633 0.00      
3 A2" 812 773 156.70      
4 A2" 391 372 66.31      
5 E' 820 781 114.81      
5 E' 820 781 114.81      
6 E' 360 342 55.89      
6 E' 360 342 55.89      
7 E' 121 115 1.16      
7 E' 121 115 1.16      
8 E" 370 353 0.00      
8 E" 370 353 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2967.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2826.4 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/cc-pVDZ
ABC
0.10135 0.08562 0.08562

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 1.708 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
As11.70831.70831.70831.73001.7300
F21.70832.95892.95892.43132.4313
F31.70832.95892.95892.43132.4313
F41.70832.95892.95892.43132.4313
F51.73002.43132.43132.43133.4599
F61.73002.43132.43132.43133.4599

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