All results from a given calculation for ClOF (Chlorine hypofluorite)
using model chemistry: MP3/aug-cc-pCVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3/aug-cc-pCVTZ
| | hartrees |
| Energy at 0K | -634.399642 |
| Energy at 298.15K | |
| HF Energy | -633.674410 |
| Nuclear repulsion energy | 102.929182 |
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/aug-cc-pCVTZ
Geometric Data calculated at MP3/aug-cc-pCVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-0.735 |
-0.685 |
0.000 |
| O2 |
0.000 |
0.814 |
0.000 |
| F3 |
1.389 |
0.571 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
F3 |
| Cl1 | | 1.6698 | 2.4678 |
O2 | 1.6698 | | 1.4100 | F3 | 2.4678 | 1.4100 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
O2 |
F3 |
106.196 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability