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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 Bromide; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2 | Br[Ca]Br |
State | Conformation |
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1ΣG | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
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Hfg(298.15K) ![]() |
-384.93 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
314.75 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
2 | Σu | 330 | 1987Vaj/Har:1171-1174 | ||||||
3 | Πu | 72 | 1987Vaj/Har:1171-1174 | bend ν2 and ν3 switched |
A | B | C | reference | comment |
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