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

Other names |
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2,4-Hexadiene, (E,Z)-; (E),(Z)-CH3CH=CHCH=CHCH3; cis,trans-2,4-Hexadiene; (2Z,4E)-hexa-2,4-diene; |

INChI |
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InChI=1/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4+ |

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 | 186 | |||

Energy 298.15K | 166 | |||

Atomization Enthalpy 298.15K | x | 160 | x | |

Atomization Enthalpy 0K | 160 | |||

Entropy (298.15K) | 154 | |||

Entropy at any temperature | 154 | |||

Integrated Heat Capacity | 154 | |||

Heat Capacity (Cp) | 154 | |||

Nuclear Repulsion Energy | 181 | |||

HOMO-LUMO Energies | 172 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 155 | ||

Internal Coordinates | 155 | |||

Products of moments of inertia | 170 | |||

Rotational Constants | 175 | |||

Point Group | 179 | |||

Vibrations | Vibrational Frequencies | 173 | ||

Vibrational Intensities | 172 | |||

Zero-point energies | 173 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 154 | ||

Dipole | 153 | |||

Quadrupole | 146 | |||

Polarizability | 136 | |||

Other results | Spin | 0 | ||

Number of basis functions | 5 | |||

Diagnostics | 3 | |||

Conformations | 1 |