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

Other names |
---|

β-Aminoethylamine; 1,2-Diaminoaethan; 1,2-Diamino-ethaan; 1,2-Diaminoethane; 1,2-Diamino-ethano; 1,2-Ethanediamine; 1,2-Ethylenediamine; Aethaldiamin; Aethylenediamin; Diaminoethane; Dimethylenediamine; Ethane-1,2-diamine; Ethyleendiamine; Ethylendiamine; Ethylenediamine; NCI-C60402; UN 1604; beta-Aminoethylamine; en; |

INChI |
---|

InChI=1/C2H8N2/c3-1-2-4/h1-4H2 |

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 | 260 | |||

Energy 298.15K | 220 | |||

Atomization Enthalpy 298.15K | x | 214 | x | |

Atomization Enthalpy 0K | 217 | |||

Entropy (298.15K) | 197 | |||

Entropy at any temperature | 197 | |||

Integrated Heat Capacity | 197 | |||

Heat Capacity (Cp) | 197 | |||

Nuclear Repulsion Energy | 229 | |||

HOMO-LUMO Energies | 224 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 220 | ||

Internal Coordinates | x | 220 | x | |

Products of moments of inertia | 225 | |||

Rotational Constants | 230 | |||

Point Group | 231 | |||

Vibrations | Vibrational Frequencies | 217 | ||

Vibrational Intensities | 212 | |||

Zero-point energies | 217 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 147 | ||

Dipole | x | 152 | x | |

Quadrupole | 150 | |||

Polarizability | 148 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 5 | |||

Conformations | 1 |