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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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cumulene; 1,2,3-Butatriene; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C4H4/c1-3-4-2/h1-2H2 | WHVXVDDUYCELKP-UHFFFAOYSA-N | C=C=C=C |
State | Conformation |
---|---|
1Ag | D2H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
kJ mol-1 | ||||
Hfg(0K) ![]() |
kJ mol-1 | ||||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 | ||||
Heat Capacity (298.15K) ![]() |
81.30 | 1.40 | 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 | Ag | 2995 | 1966Mil/Mat:173 | ||||||
2 | Ag | 2079 | |||||||
3 | Ag | 1430 | |||||||
4 | Ag | 878 | |||||||
5 | Au | 736 | |||||||
6 | B1u | 2994 | |||||||
7 | B1u | 1608 | |||||||
8 | B1u | 1370 | |||||||
9 | B2g | 878 | assumed under nu4 | ||||||
10 | B2g | 544 | moved from nu9 moved from nu9 | ||||||
11 | B2u | 3080 | |||||||
12 | B2u | 1060 | |||||||
13 | B2u | 215 | |||||||
14 | B3g | 3059 | |||||||
15 | B3g | 663 questionable | |||||||
16 | B3g | 330 | |||||||
17 | B3u | 854 | |||||||
18 | B3u | 215 | asssumed from nu13 |
A | B | C | reference | comment |
---|---|---|---|---|
4.90414 | 0.13197 | 0.12851 | 1976Hellwege(II/7) | derived from structure |
Product of moments of inertia ![]() | ||||
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57597.32 | amu3Å6 | 2.63736516985969E-115 | gm3 cm6 |