All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)
using model chemistry: MP2/6-31G
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP2/6-31G
| hartrees |
Energy at 0K | -832.641658 |
Energy at 298.15K | |
HF Energy | -831.754381 |
Nuclear repulsion energy | 219.409167 |
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 MP2/6-31G
Geometric Data calculated at MP2/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.240 |
0.026 |
0.000 |
O2 |
0.564 |
-1.505 |
0.000 |
F3 |
-2.084 |
1.138 |
0.000 |
F4 |
0.564 |
0.075 |
2.255 |
F5 |
0.564 |
0.075 |
-2.255 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
F3 |
F4 |
F5 |
Cl1 | | 1.5646 | 2.5772 | 2.2785 | 2.2785 |
O2 | 1.5646 | | 3.7420 | 2.7535 | 2.7535 | F3 | 2.5772 | 3.7420 | | 3.6374 | 3.6374 | F4 | 2.2785 | 2.7535 | 3.6374 | | 4.5096 | F5 | 2.2785 | 2.7535 | 3.6374 | 4.5096 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
F3 |
127.531 |
|
O2 |
Cl1 |
F4 |
89.533 |
O2 |
Cl1 |
F5 |
89.533 |
|
F3 |
Cl1 |
F4 |
96.830 |
F3 |
Cl1 |
F5 |
96.830 |
|
F4 |
Cl1 |
F5 |
163.447 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability