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

Other names |
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2,5-Norbornadiene; Bicyclo[2.2.1]hepta-2,5-diene; Bicyclo[2.2.1]heptadiene; 3,6-Methano-1,4-cyclohexadiene; Dicycloheptadiene; Bicyclo[2.2.1]-2,5-heptadiene; Bicyclo[2,2,1]-2,5-heptadiene; |

INChI |
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InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2 |

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 | 207 | |||

Energy 298.15K | 11 | |||

Atomization Enthalpy 298.15K | x | 0 | x | |

Atomization Enthalpy 0K | 0 | |||

Entropy (298.15K) | 0 | |||

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | 0 | |||

Heat Capacity (Cp) | x | 0 | x | |

Nuclear Repulsion Energy | 204 | |||

HOMO-LUMO Energies | 201 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 201 | ||

Internal Coordinates | 0 | |||

Products of moments of inertia | 193 | |||

Rotational Constants | 201 | |||

Point Group | 205 | |||

Vibrations | Vibrational Frequencies | 200 | ||

Vibrational Intensities | 196 | |||

Zero-point energies | 200 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 128 | ||

Dipole | 127 | |||

Quadrupole | 125 | |||

Polarizability | 129 | |||

Other results | Spin | 0 | ||

Number of basis functions | 29 | |||

Diagnostics | 0 | |||

Conformations | 1 |