All results from a given calculation for ClFO3 (Perchloryl fluoride)
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 |
C3V |
1A1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -783.919820 |
Energy at 298.15K | |
HF Energy | -783.039588 |
Nuclear repulsion energy | 289.743109 |
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 C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
F1 |
0.000 |
0.000 |
-1.507 |
Cl2 |
0.000 |
0.000 |
0.151 |
O3 |
0.000 |
1.406 |
0.458 |
O4 |
-1.218 |
-0.703 |
0.458 |
O5 |
1.218 |
-0.703 |
0.458 |
Atom - Atom Distances (Å)
|
F1 |
Cl2 |
O3 |
O4 |
O5 |
F1 | | 1.6583 | 2.4159 | 2.4159 | 2.4159 |
Cl2 | 1.6583 | | 1.4390 | 1.4390 | 1.4390 | O3 | 2.4159 | 1.4390 | | 2.4353 | 2.4353 | O4 | 2.4159 | 1.4390 | 2.4353 | | 2.4353 | O5 | 2.4159 | 1.4390 | 2.4353 | 2.4353 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F1 |
Cl2 |
O3 |
102.288 |
|
F1 |
Cl2 |
O4 |
102.288 |
F1 |
Cl2 |
O5 |
102.288 |
|
O3 |
Cl2 |
O4 |
115.598 |
O3 |
Cl2 |
O5 |
115.598 |
|
O4 |
Cl2 |
O5 |
115.598 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability