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

Other names |
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1,3-Pentadiene, (Z)-; 1,cis-3-Pentadiene; (Z)-1,3-Pentadiene; (Z)-CH2=CHCH=CHCH3; cis-1,3-Pentadiene; cis-1-Methylbutadiene; cis-Piperylene; pentadiene; 1,3-pentadiene; |

INChI |
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InChI=1/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- |

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 | x | |||

Energy 0K | 428 | |||

Energy 298.15K | 154 | |||

Atomization Enthalpy 298.15K | x | 143 | x | |

Atomization Enthalpy 0K | x | 145 | x | |

Entropy (298.15K) | x | 143 | x | |

Entropy at any temperature | 143 | |||

Integrated Heat Capacity | x | 143 | x | |

Heat Capacity (Cp) | x | 143 | x | |

Nuclear Repulsion Energy | 419 | |||

HOMO-LUMO Energies | 410 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 392 | ||

Internal Coordinates | 392 | |||

Products of moments of inertia | x | 286 | x | |

Rotational Constants | x | 292 | x | |

Point Group | 419 | |||

Vibrations | Vibrational Frequencies | x | 404 | x |

Vibrational Intensities | 403 | |||

Zero-point energies | 404 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 322 | ||

Dipole | x | 319 | x | |

Quadrupole | 296 | |||

Polarizability | 265 | |||

Other results | Spin | 0 | ||

Number of basis functions | 25 | |||

Diagnostics | 4 | |||

Conformations | 1 |