All results from a given calculation for DF (Hydrofluoric acid-d)
using model chemistry: CCSD(T)/6-311+G(3df,2p)
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 CCSD(T)/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -100.338040 |
Energy at 298.15K | -100.334735 |
Nuclear repulsion energy | 5.191422 |
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 CCSD(T)/6-311+G(3df,2p)
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)
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 |
-0.825 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability