All results from a given calculation for DF (Hydrofluoric acid-d)
using model chemistry: MP2=FULL/aug-cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at MP2=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -100.258095 |
Energy at 298.15K | |
Nuclear repulsion energy | 5.151241 |
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/aug-cc-pVDZ
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
F1 |
0.000 |
0.000 |
0.092 |
H2 |
0.000 |
0.000 |
-0.832 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability