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

Other names |
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1,4-BD; 1,4-Butanediol; 1,4-Butylene glycol; 1,4-Dihydroxybutane; 1,4-Tetramethylene glycol; Butane-1,4-diol; Butanediol; Diol 14B; Sucol B; Tetramethylene 1,4-diol; Tetramethylene glycol; |

INChI |
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InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 |

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 | ||||

Energy 0K | 208 | |||

Energy 298.15K | 175 | |||

Atomization Enthalpy 298.15K | x | 167 | x | |

Atomization Enthalpy 0K | 167 | |||

Entropy (298.15K) | 158 | |||

Entropy at any temperature | 158 | |||

Integrated Heat Capacity | 158 | |||

Heat Capacity (Cp) | 158 | |||

Nuclear Repulsion Energy | 198 | |||

HOMO-LUMO Energies | 193 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 171 | ||

Internal Coordinates | 0 | |||

Products of moments of inertia | 187 | |||

Rotational Constants | 194 | |||

Point Group | 195 | |||

Vibrations | Vibrational Frequencies | 191 | ||

Vibrational Intensities | 190 | |||

Zero-point energies | 191 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 164 | ||

Dipole | 165 | |||

Quadrupole | 161 | |||

Polarizability | 148 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 2 | x |