All results from a given calculation for H2F2 (Hydrogen fluoride dimer)
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 |
CS |
1Ag |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -200.404094 |
| Energy at 298.15K | |
| HF Energy | -200.031909 |
| Nuclear repulsion energy | 31.106377 |
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 Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| H1 |
0.254 |
0.518 |
0.000 |
| F2 |
0.034 |
-1.307 |
0.000 |
| H3 |
-0.871 |
-1.478 |
0.000 |
| F4 |
0.034 |
1.414 |
0.000 |
Atom - Atom Distances (Å)
| |
H1 |
F2 |
H3 |
F4 |
| H1 | | 1.8387 | 2.2920 | 0.9221 |
F2 | 1.8387 | | 0.9214 | 2.7211 | H3 | 2.2920 | 0.9214 | | 3.0307 | F4 | 0.9221 | 2.7211 | 3.0307 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H1 |
F2 |
H3 |
107.575 |
|
H1 |
F4 |
H3 |
31.172 |
| F2 |
H1 |
F4 |
159.345 |
|
F2 |
H3 |
F4 |
61.908 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability