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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-2730.275085
Energy at 298.15K-2730.276058
HF Energy-2729.254372
Nuclear repulsion energy630.772874
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 MP3=FULL/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' 798 749 0.00      
2 A1' 729 684 0.00      
3 A2" 856 803 162.24      
4 A2" 415 390 62.46      
5 E' 909 853 113.85      
5 E' 909 853 113.85      
6 E' 367 344 55.80      
6 E' 367 344 55.80      
7 E' 146 137 0.13      
7 E' 146 137 0.13      
8 E" 390 365 0.00      
8 E" 390 365 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3210.3 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3012.3 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 MP3=FULL/6-31G*
ABC
0.10545 0.08870 0.08870

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.834 0.000
F3 1.588 -0.917 0.000
F4 -1.588 -0.917 0.000
F5 0.000 0.000 1.923
F6 0.000 0.000 -1.923

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.83361.83361.83361.92261.9226
F21.83363.17593.17592.65682.6568
F31.83363.17593.17592.65682.6568
F41.83363.17593.17592.65682.6568
F51.92262.65682.65682.65683.8453
F61.92262.65682.65682.65683.8453

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