All results from a given calculation for ClF5 (chlorinepentafluoride)
using model chemistry: MP4/6-311G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C4V |
1A1 |
Energy calculated at MP4/6-311G**
| hartrees |
Energy at 0K | -957.586276 |
Energy at 298.15K | |
Nuclear repulsion energy | 402.707193 |
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 MP4/6-311G**
Geometric Data calculated at MP4/6-311G**
Point Group is C4v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.320 |
F2 |
0.000 |
0.000 |
-1.356 |
F3 |
0.000 |
1.736 |
0.188 |
F4 |
-1.736 |
0.000 |
0.188 |
F5 |
0.000 |
-1.736 |
0.188 |
F6 |
1.736 |
0.000 |
0.188 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
F5 |
F6 |
Cl1 | | 1.6755 | 1.7408 | 1.7408 | 1.7408 | 1.7408 |
F2 | 1.6755 | | 2.3228 | 2.3228 | 2.3228 | 2.3228 | F3 | 1.7408 | 2.3228 | | 2.4548 | 3.4715 | 2.4548 | F4 | 1.7408 | 2.3228 | 2.4548 | | 2.4548 | 3.4715 | F5 | 1.7408 | 2.3228 | 3.4715 | 2.4548 | | 2.4548 | F6 | 1.7408 | 2.3228 | 2.4548 | 3.4715 | 2.4548 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
85.652 |
|
F2 |
Cl1 |
F4 |
85.652 |
F2 |
Cl1 |
F5 |
85.652 |
|
F2 |
Cl1 |
F6 |
85.652 |
F3 |
Cl1 |
F4 |
89.671 |
|
F3 |
Cl1 |
F5 |
171.305 |
F3 |
Cl1 |
F6 |
89.671 |
|
F4 |
Cl1 |
F5 |
89.671 |
F4 |
Cl1 |
F6 |
171.305 |
|
F5 |
Cl1 |
F6 |
89.671 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability