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 energy | 637.450001 |
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**
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 |
| Br1 | | 1.7321 | 1.7814 | 1.7814 | 1.7814 | 1.7814 |
F2 | 1.7321 | | 2.3532 | 2.3532 | 2.3532 | 2.3532 | F3 | 1.7814 | 2.3532 | | 2.5059 | 3.5438 | 2.5059 | F4 | 1.7814 | 2.3532 | 2.5059 | | 2.5059 | 3.5438 | F5 | 1.7814 | 2.3532 | 3.5438 | 2.5059 | | 2.5059 | F6 | 1.7814 | 2.3532 | 2.5059 | 3.5438 | 2.5059 | |
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