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

Other names |
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1,3,5-Hexatriene, (Z)-; 1,3,5-Hexatriene, cis-; (Z)-1,3,5-Hexatriene; (Z)-CH2=CHCH=CHCH=CH2; cis-1,3,5-Hexatriene; cis-Hexatriene; hexatriene; (Z)-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 | 190 | |||

Energy 298.15K | 167 | |||

Atomization Enthalpy 298.15K | x | 162 | x | |

Atomization Enthalpy 0K | 161 | |||

Entropy (298.15K) | 156 | |||

Entropy at any temperature | 156 | |||

Integrated Heat Capacity | 156 | |||

Heat Capacity (Cp) | x | 156 | x | |

Nuclear Repulsion Energy | 184 | |||

HOMO-LUMO Energies | 177 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 159 | ||

Internal Coordinates | x | 159 | x | |

Products of moments of inertia | 173 | |||

Rotational Constants | 177 | |||

Point Group | 181 | |||

Vibrations | Vibrational Frequencies | x | 175 | x |

Vibrational Intensities | 175 | |||

Zero-point energies | x | 175 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 156 | ||

Dipole | 155 | |||

Quadrupole | 149 | |||

Polarizability | 137 | |||

Other results | Spin | 0 | ||

Number of basis functions | 5 | |||

Diagnostics | 3 | |||

Conformations | 1 |