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

Other names |
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1,4-Diethylene dioxide; 1,4-Dioxacyclohexane; 1,4-Dioxan; 1,4-Dioxane; 1,4-Dioxin, tetrahydro-; Di(ethylene oxide); Diethylene dioxide; Diethylene ether; Diokan; Dioksan; Diossano-1,4; Dioxaan-1,4; Dioxan; Dioxan-1,4; Dioxane; Dioxane-1,4; Dioxanne; Dioxyethylene ether; Glycol ethylene ether; NCI-C03689; p-Dioxan; p-Dioxane; p-Dioxin, tetrahydro-; Rcra waste number U108; Tetrahydro-1,4-dioxin; Tetrahydro-p-dioxin; UN 1165; 1,4Dioxane; |

INChI |
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InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 |

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 | 197 | |||

Energy 298.15K | 170 | |||

Atomization Enthalpy 298.15K | x | 164 | x | |

Atomization Enthalpy 0K | 164 | |||

Entropy (298.15K) | 158 | |||

Entropy at any temperature | 158 | |||

Integrated Heat Capacity | 158 | |||

Heat Capacity (Cp) | x | 158 | x | |

Nuclear Repulsion Energy | 189 | |||

HOMO-LUMO Energies | 182 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 162 | ||

Internal Coordinates | 0 | |||

Products of moments of inertia | 181 | |||

Rotational Constants | 186 | |||

Point Group | 186 | |||

Vibrations | Vibrational Frequencies | x | 183 | x |

Vibrational Intensities | 182 | |||

Zero-point energies | x | 183 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 158 | ||

Dipole | 160 | |||

Quadrupole | 102 | |||

Polarizability | 141 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |