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

Other names |
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s-Triazaborane; s-Triazatriborine, hexahydro-; Borazole; Borazyne, cyclic trimer; Triborinetriamine; 1,3,5,2,4,6-Triazatriborine, hexahydro-; 1,3,5,2,4,6-triazatriborinane; |

INChI |
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InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H |

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 | 211 | |||

Energy 298.15K | 10 | |||

Atomization Enthalpy 298.15K | x | 0 | x | |

Atomization Enthalpy 0K | 0 | |||

Entropy (298.15K) | x | 0 | x | |

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | x | 0 | x | |

Heat Capacity (Cp) | x | 0 | x | |

Nuclear Repulsion Energy | 207 | |||

HOMO-LUMO Energies | 207 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 205 | ||

Internal Coordinates | x | 0 | x | |

Products of moments of inertia | 199 | |||

Rotational Constants | 206 | |||

Point Group | 208 | |||

Vibrations | Vibrational Frequencies | 215 | ||

Vibrational Intensities | 213 | |||

Zero-point energies | 215 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 134 | ||

Dipole | 133 | |||

Quadrupole | 131 | |||

Polarizability | 135 | |||

Other results | Spin | 0 | ||

Number of basis functions | 4 | |||

Diagnostics | 0 | |||

Conformations | 1 |