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

# All data (experiment and calculated) in the CCCBDB for NaH (sodium hydride)

Other names |
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NAH 80; Sodium hydride; Sodium hydride (NaH); UN 1427; |

INChI |
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InChI=1S/Na.H |

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 | 457 | |||

Energy 298.15K | 66 | |||

Atomization Enthalpy 298.15K | x | 58 | x | |

Atomization Enthalpy 0K | x | 61 | x | |

Entropy (298.15K) | x | 37 | x | |

Entropy at any temperature | 37 | |||

Integrated Heat Capacity | x | 37 | x | |

Heat Capacity (Cp) | x | 37 | x | |

Nuclear Repulsion Energy | 435 | |||

HOMO-LUMO Energies | 365 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | x | 396 | |

Internal Coordinates | x | 396 | x | |

Products of moments of inertia | x | 415 | x | |

Rotational Constants | x | 422 | x | |

Point Group | 436 | |||

Vibrations | Vibrational Frequencies | x | 422 | x |

Vibrational Intensities | 513 | |||

Zero-point energies | x | 422 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 227 | ||

Dipole | 275 | |||

Quadrupole | 274 | |||

Polarizability | 233 | |||

Other results | Spin | 0 | ||

Number of basis functions | 66 | |||

Conformations | 1 |