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

Other names |
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α,γ-Butadiene; 1,3-Butadiene; (E)-CH2=CHCH=CH2; Biethylene; Bivinyl; Buta-1,3-dieen; Buta-1,3-dien; Buta-1,3-diene; Butadieen; Butadien; Butadiene; Divinyl; Erythrene; NCI-C50602; Pyrrolylene; trans-Butadiene; Vinylethylene; alpha,gamma-Butadiene; 1,3butadiene; |

INChI |
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InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2 |

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 | 556 | |||

Energy 298.15K | 235 | |||

Atomization Enthalpy 298.15K | x | 218 | x | |

Atomization Enthalpy 0K | x | 218 | x | |

Entropy (298.15K) | x | 193 | x | |

Entropy at any temperature | 193 | |||

Integrated Heat Capacity | x | 193 | x | |

Heat Capacity (Cp) | x | 193 | x | |

Nuclear Repulsion Energy | 519 | |||

HOMO-LUMO Energies | 487 | |||

Barriers to Internal Rotation | 15 | |||

Geometries | Cartesians | 488 | ||

Internal Coordinates | x | 488 | x | |

Products of moments of inertia | 497 | |||

Rotational Constants | 509 | |||

Point Group | 509 | |||

Vibrations | Vibrational Frequencies | x | 503 | x |

Vibrational Intensities | 479 | |||

Zero-point energies | x | 503 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 359 | ||

Dipole | 422 | |||

Quadrupole | 388 | |||

Polarizability | 336 | |||

Other results | Spin | 0 | ||

Number of basis functions | 33 | |||

Diagnostics | 5 | |||

Conformations | 2 | x |