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

Other names |
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1,3-Butadiene, 2-methyl-; β-Methylbivinyl; 2-Methyl-1,3-butadiene; 2-Methylbuta-1,3-diene; 2-Methylbutadiene; Isopentadiene; Isoprene; Isoprene, inhibited; UN 1218; beta-Methylbivinyl; |

INChI |
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InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 |

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 | 198 | |||

Energy 298.15K | 167 | |||

Atomization Enthalpy 298.15K | x | 161 | x | |

Atomization Enthalpy 0K | x | 164 | x | |

Entropy (298.15K) | x | 157 | x | |

Entropy at any temperature | 157 | |||

Integrated Heat Capacity | x | 157 | x | |

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

Nuclear Repulsion Energy | 192 | |||

HOMO-LUMO Energies | 186 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | x | 164 | |

Internal Coordinates | x | 164 | x | |

Products of moments of inertia | x | 181 | x | |

Rotational Constants | x | 185 | x | |

Point Group | 185 | |||

Vibrations | Vibrational Frequencies | x | 186 | x |

Vibrational Intensities | 186 | |||

Zero-point energies | 186 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 154 | ||

Dipole | x | 159 | x | |

Quadrupole | x | 154 | x | |

Polarizability | 134 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |