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

Other names |
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1,3,5-Hexatriene, (E)-; 1,3,5-Hexatriene, trans-; (E)-1,3,5-Hexatriene; (E)-CH2=CHCH=CHCH=CH2; trans-1,3,5-Hexatriene; trans-Hexatriene; trans-trans-Hexatriene; hexatriene; (E)-hexa-1,3,5-triene; |

INChI |
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InChI=1/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5+ |

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 | 196 | |||

Energy 298.15K | 169 | |||

Atomization Enthalpy 298.15K | x | 163 | x | |

Atomization Enthalpy 0K | 163 | |||

Entropy (298.15K) | 157 | |||

Entropy at any temperature | 157 | |||

Integrated Heat Capacity | 157 | |||

Heat Capacity (Cp) | x | 157 | x | |

Nuclear Repulsion Energy | 189 | |||

HOMO-LUMO Energies | 182 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 161 | ||

Internal Coordinates | 161 | |||

Products of moments of inertia | 181 | |||

Rotational Constants | 186 | |||

Point Group | 186 | |||

Vibrations | Vibrational Frequencies | x | 182 | x |

Vibrational Intensities | 181 | |||

Zero-point energies | 182 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 158 | ||

Dipole | 160 | |||

Quadrupole | 154 | |||

Polarizability | 141 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |