| |
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 |
|---|
| Beryllium; diberyllium; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/2Be | SQOQGLGTQLQRCC-UHFFFAOYSA-N | [Be][Be] | diberyllium |
| State | Conformation |
|---|---|
| 1Σg | D*H |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
637.20 | 7.00 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
631.14 | 7.00 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
206.40 | 4.00 | J K-1 mol-1 | JANAF | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.96 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
27.47 | J K-1 mol-1 | webbook |
| Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
|---|
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.60860 | 1999Mar:399 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 27.69903 | amu Å2 | 4.599604E-39 | gm cm2 | |
Point Group D∞h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rBeBe | 2.460 | 1 | 2 | 1984Bon/Eng:568 | r0 value | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Be1 | 0.0000 | 0.0000 | 0.0000 |
| Be2 | 0.0000 | 0.0000 | 2.4600 |
| Be1 | Be2 | |
|---|---|---|
| Be1 | 2.4600 | |
| Be2 | 2.4600 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Be-Be | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Be1 | Be2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1979HUB/HER | 1Σg |
| 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 | |
| 1984Bon/Eng:568 | VE Bondybey, JH English, "Laser Vaporization of beryllium: Gas phase spectrum and molecular potential of Be2" J. Chem. Phys. 80, 568, 1984 | 10.1063/1.446434 |
| 1999Mar:399 | Martin, J. "The ground-state spectroscopic constants of Be2 revisited." Chemical Physics Letters. 303, 399-407 (1999) | 10.1016/S0009-2614(99)00214-6 |
| 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) |
Got a better number? Please email us at
cccbdb@nist.gov
| Browse | |
|---|---|
| Previous | Next |