All results from a given calculation for NaOH (sodium hydroxide)
using model chemistry: MP3/6-31+G**
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 MP3/6-31+G**
| | hartrees |
| Energy at 0K | -237.482309 |
| Energy at 298.15K | |
| HF Energy | -237.279091 |
| Nuclear repulsion energy | 30.614590 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
-1.013 |
| Na2 |
0.000 |
0.000 |
0.915 |
| H3 |
0.000 |
0.000 |
-1.964 |
Atom - Atom Distances (Å)
| |
O1 |
Na2 |
H3 |
| O1 | | 1.9275 | 0.9518 |
Na2 | 1.9275 | | 2.8792 | H3 | 0.9518 | 2.8792 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Na2 |
O1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability