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

Other names |
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1,3,5,7-Cyclooctatetraene; UN 2358; [8]Annulene; cot; (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene; |

INChI |
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InChI=1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7- |

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 | 185 | |||

Energy 298.15K | 163 | |||

Atomization Enthalpy 298.15K | x | 157 | x | |

Atomization Enthalpy 0K | 157 | |||

Entropy (298.15K) | x | 149 | x | |

Entropy at any temperature | 149 | |||

Integrated Heat Capacity | 149 | |||

Heat Capacity (Cp) | x | 149 | x | |

Nuclear Repulsion Energy | 169 | |||

HOMO-LUMO Energies | 166 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | x | 152 | |

Internal Coordinates | x | 152 | x | |

Products of moments of inertia | 174 | |||

Rotational Constants | x | 178 | x | |

Point Group | 179 | |||

Vibrations | Vibrational Frequencies | 176 | ||

Vibrational Intensities | 176 | |||

Zero-point energies | 176 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 140 | ||

Dipole | 138 | |||

Quadrupole | 127 | |||

Polarizability | 140 | |||

Other results | Spin | 0 | ||

Number of basis functions | 5 | |||

Diagnostics | 3 | |||

Conformations | 1 |