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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-3067.730128
Energy at 298.15K 
HF Energy-3066.682879
Nuclear repulsion energy637.450001
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.10189 0.10189 0.07099

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.277
F2 0.000 0.000 -1.455
F3 0.000 1.772 0.094
F4 -1.772 0.000 0.094
F5 0.000 -1.772 0.094
F6 1.772 0.000 0.094

Atom - Atom Distances (Å)
  Br1 F2 F3 F4 F5 F6
Br11.73211.78141.78141.78141.7814
F21.73212.35322.35322.35322.3532
F31.78142.35322.50593.54382.5059
F41.78142.35322.50592.50593.5438
F51.78142.35323.54382.50592.5059
F61.78142.35322.50593.54382.5059

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 84.086 F2 Br1 F4 84.086
F2 Br1 F5 84.086 F2 Br1 F6 84.086
F3 Br1 F4 89.392 F3 Br1 F5 168.172
F3 Br1 F6 89.392 F4 Br1 F5 89.392
F4 Br1 F6 168.172 F5 Br1 F6 89.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability