Supplement 5c. Mechanism for Interchanging Apical and Equatorial Atoms in IF5 via a C2v Stationary Point with Two Nondegenerate Modes

Calculated Ground State Structure for IF5
Viewing tools:


Impose a red/orange/blue color scheme to follow the atoms undergoing exchange:
Begin and stay equatorial red
Begin equatorial and become apical orange
Begin apical and become equatorial blue
 		"LeverBerry" Mode (B1) for Calculated C2v Stationary Point B3LYP/pVTZ
Viewing Tools:
Tools to view the "LeverBerry" Exchange Mechanism
  1. Turn
  2. Displacement

  3. Compare to A
  4. View one Cycle of the Vibration:

    Compare final point (b) to B
  5. of Lever Character:
  6. of "Berry" Character:
"Wag" Mode (B2) for Calc C2v Stationary Pt B3LYP/pVTZ
Viewing Tools:
Tools to view the "Wag-Like" Motion
  1. Turn
  2. Displacement

  4. View one Cycle of the Vibration:

    Note that this mode does NOT Exchange Apical and Equatorial Atoms