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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 |
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calcium sulphide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Ca.S | JGIATAMCQXIDNZ-UHFFFAOYSA-N | [Ca]=S |
State | Conformation |
---|---|
1Σ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
123.59 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
232.59 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
34.80 | 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 | 459 | 462 | 2002Mel/Cox:8271 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
462.273 | 1.7926 | 0.176683 | 0.0008393 | 2002Mel/Cox:8271 |