## II.A.1. (XV.A.) |

# Listing of experimental data for NaBe (Sodium Beryllium)

INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|

InChI=1S/Be.Na | ONDNJMVOFFRRKV-UHFFFAOYSA-N | [Na][Be] | |

InChI=1/Be.Na/rBeNa/c1-2 | ONDNJMVOFFRRKV-ZVNBMPAFNA-N |

State | Conformation |
---|---|

^{2}Σ |
C*V |

Enthalpy of formation (Hfg),
Entropy,
Integrated heat capacity (0 K to 298.15 K) (HH),
Heat Capacity (Cp)

Information can also be found for this species in the
NIST Chemistry Webbook

Property | Value | Uncertainty | units | Reference | Comment |
---|

Vibrational levels (cm

Calculated vibrational frequencies for NaBe (Sodium Beryllium).

^{-1})Mode Number | Symmetry | Frequency (cm^{-1}) |
Frequency Reference | Intensity (km mol^{-1}) |
Int. unc. | Intensity Reference | Comment |
---|

Calculated vibrational frequencies for NaBe (Sodium Beryllium).

Rotational Constants (cm

See section I.F.4 to change rotational constant units

Calculated rotational constants for NaBe (Sodium Beryllium).

^{-1})See section I.F.4 to change rotational constant units

A | B | C | reference | comment |
---|

Calculated rotational constants for NaBe (Sodium Beryllium).

Product of moments of inertia | ||||
---|---|---|---|---|

amu^{3}Å^{6} |
0 | gm^{3} cm^{6} |

Geometric Data

Calculated geometries for NaBe (Sodium Beryllium).

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Point Group C_{∞v}

Internal coordinates

distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|

Atom 1 | Atom 2 | Atom 3 | Atom 4 |

Cartesians

Atom | x (Å) | y (Å) | z (Å) |
---|

Atom - Atom Distances

Distances in Å

Calculated geometries for NaBe (Sodium Beryllium).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type | Count |
---|---|

Be-Na | 1 |

Connectivity

Atom 1 | Atom 2 |
---|---|

Na1 | Be2 |

Electronic energy levels (cm

^{-1})Energy (cm^{-1}) |
Degeneracy | reference | description |
---|

Dipole, Quadrupole and Polarizability

Electric dipole moment

Calculated electric dipole moments for NaBe (Sodium Beryllium).

Electric quadrupole moment

Calculated electric quadrupole moments for NaBe (Sodium Beryllium).

Electric dipole moment

Calculated electric dipole moments for NaBe (Sodium Beryllium).

Electric quadrupole moment

Calculated electric quadrupole moments for NaBe (Sodium Beryllium).

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