|
|
I.B.3. (II.A.2.) |
| Other names |
|---|
| 1-Methylethyl Alcohol; 2-Hydroxypropane; 2-Propanol; 2-Propyl alcohol; Alcohol, rubbing; Alcojel; Alcolo; Alcool isopropilico; Alcool isopropylique; Alcosolve; Alcosolve 2; Alkolave; Arquad DMCB; Avantin; Avantine; Chromar; Combi-Schutz; Dimethylcarbinol; Hartosol; Imsol A; IPA; i-Propanol; i-Propylalkohol; iso-C3H7OH; Isohol; Isopropanol; Isopropenol; Isopropyl Alcohol; Isopropyl alcohol, rubbing; iso-Propylalkohol; Lavacol; Lutosol; n-Propan-2-ol; Petrohol; PRO; Propan-2-ol; Propane, 2-hydroxy-; Propol; sec-Propanol; sec-Propyl Alcohol; Spectrar; Sterisol hand disinfectant; Takineocol; UN 1219; Visco 1152; |
| INChI |
|---|
| InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K  |
x | ||
| Enthalpy 0K |
x | |||
| Energy 0K | 223 | |||
| Energy 298.15K | 210 | |||
| Atomization Enthalpy 298.15K | x | 206 | x | |
| Atomization Enthalpy 0K | x | 209 | x | |
Entropy (298.15K)  |
x | 184 | x | |
| Entropy at any temperature | 184 | |||
Integrated Heat Capacity  |
x | 183 | x | |
Heat Capacity (Cp)  |
x | 183 | x | |
| Nuclear Repulsion Energy | 196 | |||
HOMO-LUMO Energies  |
193 | |||
Barriers to Internal Rotation  |
x | 14 | x | |
| Geometries | Cartesians | 169 | ||
Internal Coordinates   |
169 | |||
Products of moments of inertia  |
x | 179 | x | |
Rotational Constants  |
x | 183 | x | |
| Point Group | 200 | |||
| Vibrations | Vibrational Frequencies  |
183 | ||
| Vibrational Intensities | 180 | |||
| Zero-point energies | 183 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | 3 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 158 | ||
Dipole  |
x | 154 | x | |
Quadrupole  |
148 | |||
Polarizability  |
133 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 27 | |||
| Diagnostics | 4 | |||
| Conformations | 1 | |||