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All results from a given calculation for BrF5 (bromine pentafluoride)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-3067.844712
Energy at 298.15K 
Nuclear repulsion energy625.827193
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.09813 0.09813 0.06806

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.266
F2 0.000 0.000 -1.477
F3 0.000 1.805 0.111
F4 -1.805 0.000 0.111
F5 0.000 -1.805 0.111
F6 1.805 0.000 0.111

Atom - Atom Distances (Å)
  Br1 F2 F3 F4 F5 F6
Br11.74251.81201.81201.81201.8120
F21.74252.40452.40452.40452.4045
F31.81202.40452.55333.61092.5533
F41.81202.40452.55332.55333.6109
F51.81202.40453.61092.55332.5533
F61.81202.40452.55333.61092.5533

picture of bromine pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Br1 F3 85.112 F2 Br1 F4 85.112
F2 Br1 F5 85.112 F2 Br1 F6 85.112
F3 Br1 F4 89.584 F3 Br1 F5 170.224
F3 Br1 F6 89.584 F4 Br1 F5 89.584
F4 Br1 F6 170.224 F5 Br1 F6 89.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability