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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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1,3-Hexadiene, (Z)-; Z-1,3-Hexadiene; (Z)-hexa-1,3-diene; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5- | AHAREKHAZNPPMI-WAYWQWQTSA-N | C=C/C=C\CC | (Z)-hexa-1,3-diene |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
58.58 | 1.67 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
1.67 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |