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

Other names |
---|

Silicon nitride; Silicon nitride (SiN); |

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

InChI=1/NSi/c1-2 | [Si]#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 |
---|---|---|---|---|---|

Hfg(298.15K) | 403.67 | 36.00 | kJ mol^{-1} |
Gurvich | |

Hfg(0K) | 402.48 | 36.00 | kJ mol^{-1} |
Gurvich | |

Entropy (298.15K) | 216.81 | J K^{-1} mol^{-1} |
Gurvich | ||

Integrated Heat Capacity (0 to 298.15K) | 8.73 | kJ mol^{-1} |
Gurvich | ||

Heat Capacity (298.15K) | 30.25 | J K^{-1} mol^{-1} |
Gurvich |

Vibrational levels (cm^{-1})

Detailed diatomic data

vibrational zero-point energy: 575.7 cm^{-1}

Calculated vibrational frequencies for SiN (Silicon nitride).

More spectroscopic constants are available at the NIST Physics Laboratory website:
Mode Number | Symmetry | Frequency (cm^{-1}) |
Frequency Reference | Intensity (km mol^{-1}) |
Int. unc. | Intensity Reference | Comment |
---|---|---|---|---|---|---|---|

1 | Σ | 1151 | 1979HUB/HER |

ω_{e} |
ω_{e}x_{e} |
ω_{e}y_{e} |
B_{e} |
α_{e} |
ZPE | reference |
---|---|---|---|---|---|---|

1151.284 | 6.455 | -0.0069 | 0.730927 | 0.005685 | 574.1044 | 2007Iri:389 |

vibrational zero-point energy: 575.7 cm

Calculated vibrational frequencies for SiN (Silicon nitride).

http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/SiN.html

Rotational Constants (cm^{-1})

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

Calculated rotational constants for SiN (Silicon nitride).

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

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

0.73110 | 1979HUB/HER |

Calculated rotational constants for SiN (Silicon nitride).

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

23.0579 | amu Å^{2} |
3.828914E-39 | gm cm^{2} |

Geometric Data

Calculated geometries for SiN (Silicon nitride).

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 | |||||

rSiN | 1.575 | 1 | 2 | NISTdiatomic | r0 |

Cartesians

Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|

Si1 | 0.0000 | 0.0000 | 0.0000 |

N2 | 0.0000 | 0.0000 | 1.5719 |

Atom - Atom Distances

Distances in Å

Si1 | N2 | |
---|---|---|

Si1 | 1.5719 | |

N2 | 1.5719 |

Calculated geometries for SiN (Silicon nitride).

Bond descriptions

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

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

N-Si | 1 |

Connectivity

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

Si1 | N2 |

Electronic energy levels (cm^{-1})

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

0 | 2 | 1979HUB/HER | ^{2}Σ |

Dipole, Quadrupole and Polarizability

Electric dipole moment

Calculated electric dipole moments for SiN (Silicon nitride).

Electric quadrupole moment

Calculated electric quadrupole moments for SiN (Silicon nitride).

Electric dipole moment

Calculated electric dipole moments for SiN (Silicon nitride).

Electric quadrupole moment

Calculated electric quadrupole moments for SiN (Silicon nitride).

References

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squib | reference | DOI |
---|---|---|

1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979 | |

2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |

Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | 10.1351/pac198961061027 |

NISTdiatomic | NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) |

Got a better number? Please email us at
cccbdb@nist.gov

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