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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| Other names |
|---|
| BeO; Beryllia; Beryllium monoxide; Beryllium oxide; Beryllium oxide (BeO); Beryllium oxide, α; Thermalox; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/Be.O | LTPBRCUWZOMYOC-UHFFFAOYSA-N | [Be]=O | Beryllium oxide |
| State | Conformation |
|---|---|
| 1Σ | C*V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
136.40 | 13.00 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
134.00 | 13.00 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
197.63 | 0.40 | J K-1 mol-1 | JANAF | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
8.69 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
29.48 | J K-1 mol-1 | JANAF |
| Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 1457 | 2007Iri:389 |
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 1457.09 | 11.311 | 0.0143 | 1.5847 | 0.01784 | 725.8336 | 2007Iri:389 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.58470 | 2007Iri:389 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 10.63774 | amu Å2 | 1.766466E-39 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rBeO | 1.331 | 1 | 2 | 1979HUB/HER | re | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Be1 | 0.0000 | 0.0000 | 0.0000 |
| O2 | 0.0000 | 0.0000 | 1.3309 |
| Be1 | O2 | |
|---|---|---|
| Be1 | 1.3309 | |
| O2 | 1.3309 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Be=O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Be1 | O2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1979HUB/HER | 1Σ |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.100 | 0.400 | webbook |
| 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 |
| 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. | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
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