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

Other names |
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Absolute ethanol; Aethanol; Aethylalkohol; Alcare Hand Degermer; Alcohol; Alcohol anhydrous; Alcohol, dehydrated; Alcohol, diluted; Alcohols; Alcool ethylique; Alcool etilico; Algrain; Alkohol; Alkoholu etylowego; Anhydrol; Cologne spirit; Cologne spirits; Denatured alcohol CD-10; Denatured alcohol CD-5; Denatured alcohol CD-5a; Denatured alcohol SD-1; Denatured alcohol SD-13a; Denatured alcohol SD-17; Denatured alcohol SD-23a; Denatured alcohol SD-28; Denatured alcohol SD-30; Denatured alcohol SD-39b; Denatured alcohol SD-39c; Denatured alcohol SD-3a; Denatured alcohol SD-40m; Denatured ethanol; Etanolo; Ethanol; Ethanol 200 proof; Ethanol, solution; Ethyl alc; Ethyl alcohol; Ethyl alcohol anhydrous; Ethyl hydrate; Ethyl hydroxide; EtOH; Etylowy alkohol; Fermentation alcohol; Grain alcohol; Jaysol; Jaysol S; Methylcarbinol; Molasses alcohol; NCI-C03134; Potato alcohol; SD Alchol 23-hydrogen; SD alcohol 23-hydrogen; Spirits of wine; Spirt; Tecsol; Tecsol C; Thanol; UN 1170; |

INChI |
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InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 |

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 | x | |||

Energy 0K | 277 | |||

Energy 298.15K | 240 | |||

Atomization Enthalpy 298.15K | x | 232 | x | |

Atomization Enthalpy 0K | x | 233 | x | |

Entropy (298.15K) | x | 204 | x | |

Entropy at any temperature | 204 | |||

Integrated Heat Capacity | x | 204 | x | |

Heat Capacity (Cp) | x | 194 | x | |

Nuclear Repulsion Energy | 253 | |||

HOMO-LUMO Energies | 230 | |||

Barriers to Internal Rotation | x | 29 | x | |

Geometries | Cartesians | x | 210 | |

Internal Coordinates | x | 210 | x | |

Products of moments of inertia | x | 213 | x | |

Rotational Constants | x | 219 | x | |

Point Group | 222 | |||

Vibrations | Vibrational Frequencies | x | 229 | x |

Vibrational Intensities | 220 | |||

Zero-point energies | 229 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 183 | ||

Dipole | x | 175 | x | |

Quadrupole | 112 | |||

Polarizability | x | 150 | x | |

Other results | Spin | 0 | ||

Number of basis functions | 8 | |||

Diagnostics | 4 | |||

Conformations | 1 |