All results from a given calculation for HF (Hydrogen fluoride)
using model chemistry: CISD/3-21G
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 CISD/3-21G
| hartrees |
Energy at 0K | -99.582657 |
Energy at 298.15K | |
HF Energy | -99.459705 |
Nuclear repulsion energy | 4.961275 |
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 CISD/3-21G
Geometric Data calculated at CISD/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
F1 |
0.000 |
0.000 |
0.096 |
H2 |
0.000 |
0.000 |
-0.864 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability