All results from a given calculation for H2F2 (Hydrogen fluoride dimer)
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 |
1Ag |
Energy calculated at MP2/6-31G*
| | hartrees |
| Energy at 0K | -200.377124 |
| Energy at 298.15K | |
| HF Energy | -200.013454 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 31.993536 |
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) |
| H1 |
0.877 |
0.751 |
0.000 |
| F2 |
0.002 |
-1.019 |
0.000 |
| H3 |
-0.919 |
-0.985 |
0.000 |
| F4 |
0.002 |
1.045 |
0.000 |
Atom - Atom Distances (Å)
| |
H1 |
F2 |
H3 |
F4 |
| H1 | | 1.9747 | 2.4978 | 0.9231 |
F2 | 1.9747 | | 0.9219 | 2.0646 | H3 | 2.4978 | 0.9219 | | 2.2293 | F4 | 0.9231 | 2.0646 | 2.2293 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H1 |
F2 |
H3 |
114.155 |
|
H1 |
F4 |
H3 |
95.816 |
| F2 |
H1 |
F4 |
82.291 |
|
F2 |
H3 |
F4 |
67.737 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability