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

Other names |
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1H-Tetrazole; 2H-Tetrazole; Tetraazacyclopentadiene; Tetrazole; |

INChI |
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InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) |

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 | 213 | |||

Energy 298.15K | 188 | |||

Atomization Enthalpy 298.15K | x | 182 | x | |

Atomization Enthalpy 0K | x | 187 | x | |

Entropy (298.15K) | x | 173 | x | |

Entropy at any temperature | 173 | |||

Integrated Heat Capacity | x | 173 | x | |

Heat Capacity (Cp) | 173 | |||

Nuclear Repulsion Energy | 198 | |||

HOMO-LUMO Energies | 187 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 167 | ||

Internal Coordinates | 167 | |||

Products of moments of inertia | 184 | |||

Rotational Constants | 189 | |||

Point Group | 190 | |||

Vibrations | Vibrational Frequencies | x | 190 | x |

Vibrational Intensities | 189 | |||

Zero-point energies | x | 190 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 157 | ||

Dipole | 160 | |||

Quadrupole | 153 | |||

Polarizability | 137 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |