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

Other names |
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1-Propene, 2-methyl-; γ-Butylene; 1,1-Dimethylethylene; 2-Methyl-1-propene; 2-Methylpropene; 2-Methylpropene-isobutylene; Isobutene; Isobutylene; iso-C4H8; Isopropylidenemethylene; Liquefied petroleum gas; Methylpropene; Propene, 2-methyl-; UN 1055; UN 1075; gamma-Butylene; 2-methylprop-1-ene; |

INChI |
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InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 |

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 | 254 | |||

Energy 298.15K | 222 | |||

Atomization Enthalpy 298.15K | x | 215 | x | |

Atomization Enthalpy 0K | x | 216 | x | |

Entropy (298.15K) | x | 190 | x | |

Entropy at any temperature | 190 | |||

Integrated Heat Capacity | x | 190 | x | |

Heat Capacity (Cp) | x | 190 | x | |

Nuclear Repulsion Energy | 217 | |||

HOMO-LUMO Energies | 210 | |||

Barriers to Internal Rotation | 12 | |||

Geometries | Cartesians | 188 | ||

Internal Coordinates | x | 188 | x | |

Products of moments of inertia | x | 204 | x | |

Rotational Constants | x | 209 | x | |

Point Group | 209 | |||

Vibrations | Vibrational Frequencies | x | 206 | x |

Vibrational Intensities | 203 | |||

Zero-point energies | 206 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 167 | ||

Dipole | x | 170 | x | |

Quadrupole | 162 | |||

Polarizability | 144 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 5 | |||

Conformations | 1 |