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/Ca.FH/h;1H/q+1;/p-1 | PMJVACMPRFHIPZ-UHFFFAOYSA-M | [Ca]F |
State | Conformation |
---|---|
2Σ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -271.96 | kJ mol-1 | webbook | ||
Hfg(0K) | kJ mol-1 | webbook | |||
Entropy (298.15K) | 229.65 | 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 | 581 | webbook | omega e |