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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2730.363325
Energy at 298.15K-2730.364296
HF Energy-2729.319064
Nuclear repulsion energy630.250443
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/6-31+G**
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' 778 725 0.00      
2 A1' 691 644 0.00      
3 A2" 815 759 195.81      
4 A2" 420 391 69.21      
5 E' 884 824 134.13      
5 E' 884 824 134.13      
6 E' 366 341 56.65      
6 E' 366 341 56.65      
7 E' 153 142 0.01      
7 E' 153 142 0.01      
8 E" 390 364 0.00      
8 E" 390 364 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3144.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2929.8 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 MP3=FULL/6-31+G**
ABC
0.10561 0.08842 0.08842

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.832 0.000
F3 1.587 -0.916 0.000
F4 -1.587 -0.916 0.000
F5 0.000 0.000 1.924
F6 0.000 0.000 -1.924

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.83241.83241.83241.92421.9242
F21.83243.17393.17392.65712.6571
F31.83243.17393.17392.65712.6571
F41.83243.17393.17392.65712.6571
F51.92422.65712.65712.65713.8483
F61.92422.65712.65712.65713.8483

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