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 energy | 625.827193 |
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**
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 |
Br1 | | 1.7425 | 1.8120 | 1.8120 | 1.8120 | 1.8120 |
F2 | 1.7425 | | 2.4045 | 2.4045 | 2.4045 | 2.4045 | F3 | 1.8120 | 2.4045 | | 2.5533 | 3.6109 | 2.5533 | F4 | 1.8120 | 2.4045 | 2.5533 | | 2.5533 | 3.6109 | F5 | 1.8120 | 2.4045 | 3.6109 | 2.5533 | | 2.5533 | F6 | 1.8120 | 2.4045 | 2.5533 | 3.6109 | 2.5533 | |
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