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

Other names |
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Benzene, 1,4-dimethyl-; p-Xylene; p-Dimethylbenzene; p-Xylol; 1,4-Dimethylbenzene; 1,4-Xylene; p-Methyltoluene; para-Xylene; Chromar; Scintillar; UN 1307; 4-Methyltoluene; 1,4-dimethyl-benzene; |

INChI |
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InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 |

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 | |||

Enthalpy 0K | ||||

Energy 0K | 83 | |||

Energy 298.15K | 6 | |||

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 | 85 | |||

HOMO-LUMO Energies | 82 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 85 | ||

Internal Coordinates | 0 | |||

Products of moments of inertia | 76 | |||

Rotational Constants | 82 | |||

Point Group | 88 | |||

Vibrations | Vibrational Frequencies | 80 | ||

Vibrational Intensities | 79 | |||

Zero-point energies | 80 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 70 | ||

Dipole | 70 | |||

Quadrupole | 68 | |||

Polarizability | 71 | |||

Other results | Spin | 0 | ||

Number of basis functions | 8 | |||

Diagnostics | 0 | |||

Conformations | 4 | x |