All results from a given calculation for DO (Hydroxyl-d)
using model chemistry: QCISD(T)/6-31G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
2Π |
Energy calculated at QCISD(T)/6-31G*
| hartrees |
Energy at 0K | -75.537199 |
Energy at 298.15K | -75.533679 |
HF Energy | -75.381610 |
Nuclear repulsion energy | 4.299040 |
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 QCISD(T)/6-31G*
Geometric Data calculated at QCISD(T)/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.109 |
H2 |
0.000 |
0.000 |
-0.876 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability