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 |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Al.BrH/h;1H/q+1;/p-1 | [Al]Br |
State | Conformation |
---|---|
1Σ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | 15.90 | kJ mol-1 | webbook | ||
Hfg(0K) | kJ mol-1 | webbook | |||
Entropy (298.15K) | 239.61 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) | 35.58 | 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 | 375 | 378 | webbook |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
378 | 1.28 | 0.1591971 | 8.6044E-04 | webbook |