## I.B.3. (II.A.2.) |

Other names |
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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 |
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InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 |

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|

Energies Entropies |
Enthalpy 298.15K | x | ||

Enthalpy 0K | x | |||

Energy 0K | 243 | |||

Energy 298.15K | 211 | |||

Atomization Enthalpy 298.15K | x | 206 | x | |

Atomization Enthalpy 0K | x | 209 | x | |

Entropy (298.15K) | x | 183 | x | |

Entropy at any temperature | 183 | |||

Integrated Heat Capacity | x | 183 | x | |

Heat Capacity (Cp) | x | 183 | x | |

Nuclear Repulsion Energy | 216 | |||

HOMO-LUMO Energies | 214 | |||

Barriers to Internal Rotation | x | 14 | x | |

Geometries | Cartesians | 188 | ||

Internal Coordinates | 188 | |||

Products of moments of inertia | x | 199 | x | |

Rotational Constants | x | 204 | x | |

Point Group | 220 | |||

Vibrations | Vibrational Frequencies | 203 | ||

Vibrational Intensities | 200 | |||

Zero-point energies | 203 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 167 | ||

Dipole | x | 168 | x | |

Quadrupole | 160 | |||

Polarizability | 143 | |||

Other results | Spin | 0 | ||

Number of basis functions | 7 | |||

Diagnostics | 4 | |||

Conformations | 1 |