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

Other names |
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Diazene, diphenyl-; Azobenzide; Azobenzol; Benzene, azobis-; Benzene, azodi-; Benzeneazobenzene; Diazobenzene; Diphenyldiimide; 1,2-Diphenyldiazene; E-1,2-Diphenyldiazene; Azobisbenzene; Diphenyldiazene; |

INChI |
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InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+ |

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 | 287 | |||

Energy 298.15K | 10 | |||

Atomization Enthalpy 298.15K | 0 | |||

Atomization Enthalpy 0K | 0 | |||

Entropy (298.15K) | 0 | |||

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | 0 | |||

Heat Capacity (Cp) | 0 | |||

Nuclear Repulsion Energy | 288 | |||

HOMO-LUMO Energies | 270 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 270 | ||

Internal Coordinates | 270 | |||

Products of moments of inertia | 262 | |||

Rotational Constants | 270 | |||

Point Group | 289 | |||

Vibrations | Vibrational Frequencies | 260 | ||

Vibrational Intensities | 260 | |||

Zero-point energies | 260 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 191 | ||

Dipole | 238 | |||

Quadrupole | 216 | |||

Polarizability | 188 | |||

Other results | Spin | 0 | ||

Number of basis functions | 28 | |||

Diagnostics | 0 | |||

Conformations | 1 |