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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| Other names |
|---|
| NAH 80; Sodium hydride; Sodium hydride (NaH); |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/Na.H | MPMYQQHEHYDOCL-UHFFFAOYSA-N | [NaH] | Sodium hydride |
| State | Conformation |
|---|---|
| 1Σ | C*V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
124.26 | 19.20 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
126.21 | 19.20 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
188.39 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
8.73 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
30.29 | J K-1 mol-1 | webbook |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | Σ | 1133 | 1172 | 2007Iri:389 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 1171.968 | 19.703 | 0.175 | 4.90327 | 0.137 | 581.6276 | 2007Iri:389 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 4.90327 | 2007Iri:389 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 3.438038 | amu Å2 | 5.709086E-40 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rNaH | 1.887 | 0.000 | 1 | 2 | NISTdiatomic | re | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Na1 | 0.0000 | 0.0000 | 0.0000 |
| H2 | 0.0000 | 0.0000 | 1.8874 |
| Na1 | H2 | |
|---|---|---|
| Na1 | 1.8874 | |
| H2 | 1.8874 |
Bond descriptions
| Bond Type | Count |
|---|---|
| H-Na | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Na1 | H2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1979HUB/HER | 1Σ |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σ | C∞v | True | 6.400 | 6.400 | 1979Dag:2328 | ± 0.7 | C∞v | 1 | 1 | ||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σ | C∞v | True | C∞v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1979Dag:2328 | PJ Dagdigian "Ground State dipole moment of NaH" J. Chem. Phys. 71(5) 2328, 1979 | 10.1063/1.438574 |
| 1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 | 10.1007/978-1-4757-0961-2 |
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
| JANAF | Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1. | |
| NISTdiatomic | NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) | 10.18434/T4T59X |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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