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

Other names |
---|

1,1-Dimethylethanol; 2-Methyl-2-propanol; 2-Methylpropan-2-ol; 2-Methylpropanol-2; 2-Propanol, 2-methyl-; Alcool butylique tertiaire; Butanol tertiaire; Ethanol, 1,1-Dimethyl-; Methanol, trimethyl-; NCI-C55367; t-Butanol; t-Butyl alchohol; t-Butyl hydroxide; tert-Butanol; tert-Butyl Alcohol; tert-Butyl hydroxide; tert-C4H9OH; Trimethylmethanol; Trimethylcarbinol; UN 1120; |

INChI |
---|

InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3 |

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 | 211 | |||

Energy 298.15K | 175 | |||

Atomization Enthalpy 298.15K | x | 170 | x | |

Atomization Enthalpy 0K | x | 177 | x | |

Entropy (298.15K) | x | 165 | x | |

Entropy at any temperature | 165 | |||

Integrated Heat Capacity | x | 165 | x | |

Heat Capacity (Cp) | x | 165 | x | |

Nuclear Repulsion Energy | 200 | |||

HOMO-LUMO Energies | 194 | |||

Barriers to Internal Rotation | 13 | |||

Geometries | Cartesians | 173 | ||

Internal Coordinates | 0 | |||

Products of moments of inertia | 187 | |||

Rotational Constants | 192 | |||

Point Group | 194 | |||

Vibrations | Vibrational Frequencies | 193 | ||

Vibrational Intensities | 192 | |||

Zero-point energies | 193 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 161 | ||

Dipole | x | 167 | x | |

Quadrupole | 160 | |||

Polarizability | 141 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 2 | x |