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

Other names |
---|

Benzene tetrahydride; Cyclohex-1-ene; UN 2256; Cykloheksen; Benzene, tetrahydro-; 1,2,3,4-Tetrahydrobenzene; 1-Cyclohexene; Tetrahydrobenzene; Hexanaphthylene; cyclohexene; |

INChI |
---|

InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 |

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 | 201 | |||

Energy 298.15K | 162 | |||

Atomization Enthalpy 298.15K | x | 151 | x | |

Atomization Enthalpy 0K | 158 | |||

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

Entropy at any temperature | 149 | |||

Integrated Heat Capacity | 149 | |||

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

Nuclear Repulsion Energy | 197 | |||

HOMO-LUMO Energies | 194 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 179 | ||

Internal Coordinates | x | 178 | x | |

Products of moments of inertia | x | 185 | x | |

Rotational Constants | x | 190 | x | |

Point Group | 198 | |||

Vibrations | Vibrational Frequencies | 185 | ||

Vibrational Intensities | 185 | |||

Zero-point energies | 185 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 131 | ||

Dipole | x | 132 | x | |

Quadrupole | 129 | |||

Polarizability | 73 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |