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

Other names |
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Styreen; Styrolene; Benzene, vinyl-; Styron; Vinylbenzene; Styrol; Stirolo; Cinnaminol; Cinnamenol; Phenylethylene; Styrole; Vinylbenzen; Styrol; Vinylbenzol; Styren; Phenylethene; Phenethylene; NCI-C02200; Benzene, ethenyl-; Cinnamol; Cinnamene; Ethenylbenzene; Ethylene, phenyl-; styrene; |

INChI |
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InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 |

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 | 199 | |||

Energy 298.15K | 171 | |||

Atomization Enthalpy 298.15K | x | 165 | x | |

Atomization Enthalpy 0K | 173 | |||

Entropy (298.15K) | x | 160 | x | |

Entropy at any temperature | 160 | |||

Integrated Heat Capacity | 160 | |||

Heat Capacity (Cp) | x | 160 | x | |

Nuclear Repulsion Energy | 195 | |||

HOMO-LUMO Energies | 178 | |||

Barriers to Internal Rotation | x | 13 | x | |

Geometries | Cartesians | 173 | ||

Internal Coordinates | 172 | |||

Products of moments of inertia | x | 189 | x | |

Rotational Constants | x | 195 | x | |

Point Group | 196 | |||

Vibrations | Vibrational Frequencies | x | 183 | x |

Vibrational Intensities | 182 | |||

Zero-point energies | 183 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 149 | ||

Dipole | 148 | |||

Quadrupole | 142 | |||

Polarizability | 148 | |||

Other results | Spin | 0 | ||

Number of basis functions | 28 | |||

Diagnostics | 3 | |||

Conformations | 1 |