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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-2729.479580
Energy at 298.15K-2729.480401
Nuclear repulsion energy616.891130
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 CISD/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' 741 695 0.00      
2 A1' 703 659 0.00      
3 A2" 844 792 131.87      
4 A2" 389 365 89.04      
5 E' 863 809 96.94      
5 E' 863 809 96.94      
6 E' 353 331 82.20      
6 E' 353 331 82.20      
7 E' 143 134 0.36      
7 E' 143 134 0.36      
8 E" 368 345 0.00      
8 E" 368 345 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3065.3 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 2874.6 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 CISD/6-31G
ABC
0.10041 0.08500 0.08500

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.716 0.000
F3 1.486 -0.858 0.000
F4 -1.486 -0.858 0.000
F5 0.000 0.000 1.735
F6 0.000 0.000 -1.735

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.71631.71631.71631.73491.7349
F21.71632.97272.97272.44042.4404
F31.71632.97272.97272.44042.4404
F41.71632.97272.97272.44042.4404
F51.73492.44042.44042.44043.4699
F61.73492.44042.44042.44043.4699

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