All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)
using model chemistry: MP2=FULL/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=FULL/6-31G
| hartrees |
Energy at 0K | -832.652588 |
Energy at 298.15K | |
HF Energy | -831.767595 |
Nuclear repulsion energy | 222.019653 |
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=FULL/6-31G
Geometric Data calculated at MP2=FULL/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.281 |
0.120 |
0.000 |
O2 |
0.551 |
-1.422 |
0.000 |
F3 |
-2.123 |
0.837 |
0.000 |
F4 |
0.551 |
0.100 |
2.253 |
F5 |
0.551 |
0.100 |
-2.253 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
F3 |
F4 |
F5 |
Cl1 | | 1.5654 | 2.5091 | 2.2691 | 2.2691 |
O2 | 1.5654 | | 3.5003 | 2.7188 | 2.7188 | F3 | 2.5091 | 3.5003 | | 3.5735 | 3.5735 | F4 | 2.2691 | 2.7188 | 3.5735 | | 4.5059 | F5 | 2.2691 | 2.7188 | 3.5735 | 4.5059 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
F3 |
116.512 |
|
O2 |
Cl1 |
F4 |
88.326 |
O2 |
Cl1 |
F5 |
88.326 |
|
F3 |
Cl1 |
F4 |
96.684 |
F3 |
Cl1 |
F5 |
96.684 |
|
F4 |
Cl1 |
F5 |
166.315 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability