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

Other names |
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1,3,5-Trioxacyclohexane; 1,3,5-Trioxan; 1,3,5-Trioxane; Aldeform; Formagene; Formaldehyde, trimer; Marvosan; Metaformaldehyde; Paraform; Paraformal; Paraformaldehyde; Polymerized formaldehyde; Polyoxymethylene; s-Trioxan; s-Trioxane; s-Trixane; sym-Trioxane; Trioxan; Triformol; Trioxymethylen; Trioxymethyleen; Trioxymethylene; Trioxane; Triossimetilene; Trioxin; |

INChI |
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InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 |

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 | 203 | |||

Energy 298.15K | 177 | |||

Atomization Enthalpy 298.15K | x | 171 | x | |

Atomization Enthalpy 0K | 170 | |||

Entropy (298.15K) | x | 164 | x | |

Entropy at any temperature | 164 | |||

Integrated Heat Capacity | x | 164 | x | |

Heat Capacity (Cp) | x | 164 | x | |

Nuclear Repulsion Energy | 191 | |||

HOMO-LUMO Energies | 183 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 164 | ||

Internal Coordinates | x | 0 | x | |

Products of moments of inertia | 184 | |||

Rotational Constants | 189 | |||

Point Group | 189 | |||

Vibrations | Vibrational Frequencies | x | 186 | x |

Vibrational Intensities | 185 | |||

Zero-point energies | 186 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 157 | ||

Dipole | x | 161 | x | |

Quadrupole | 154 | |||

Polarizability | 140 | |||

Other results | Spin | 0 | ||

Number of basis functions | 5 | |||

Diagnostics | 3 | |||

Conformations | 1 |