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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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1,1,2,2-Tetramethylethylene; 2,3-Dimethyl-2-butene; 2,3-Dimethylbut-2-ene; 2,3-Dimethylbutene-2; 2-Butene, 2,3-dimethyl-; Tetramethylethene; Tetramethylethylene; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3 | WGLLSSPDPJPLOR-UHFFFAOYSA-N | CC(C)=C(C)C | 2,3-Dimethylbut-2-ene |
State | Conformation |
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1A | D2 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-70.29 | 1.51 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
1.51 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 | ||||
Heat Capacity (298.15K) ![]() |
123.60 | 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 | 2999 | 1974sve/kov | ||||||
2 | Ag | 2862 | 1974sve/kov | ||||||
3 | Ag | 1683 | 1974sve/kov | ||||||
4 | Ag | 1456 | 1974sve/kov | ||||||
5 | Ag | 1397 | 1974sve/kov | ||||||
6 | Ag | 1027 | 1974sve/kov | ||||||
7 | Ag | 690 | 1974sve/kov | ||||||
8 | Ag | 411 | 1974sve/kov | ||||||
9 | Au | 2975 | 1974sve/kov | ||||||
10 | Au | 1464 | 1974sve/kov | ||||||
11 | Au | 979 | 1974sve/kov | ||||||
12 | Au | 182 | 1974sve/kov | ||||||
13 | Au | ||||||||
14 | B1g | 2999 | 1974sve/kov | ||||||
15 | B1g | 2900 | 1974sve/kov | ||||||
16 | B1g | 1456 | 1974sve/kov | ||||||
17 | B1g | 1374 | 1974sve/kov | ||||||
18 | B1g | 1269 | 1974sve/kov | ||||||
19 | B1g | 947 | 1974sve/kov | ||||||
20 | B1g | 505 | 1974sve/kov | ||||||
21 | B1u | 2930 | 1974sve/kov | ||||||
22 | B1u | 1460 | 1974sve/kov | ||||||
23 | B1u | 1028 | 1974sve/kov | ||||||
24 | B1u | 267 | 1974sve/kov | ||||||
25 | B1u | ||||||||
26 | B2g | 2999 | 1974sve/kov | ||||||
27 | B2g | 1456 | 1974sve/kov | ||||||
28 | B2g | 1071 | 1974sve/kov | ||||||
29 | B2g | 411 | 1974sve/kov | ||||||
30 | B2g | ||||||||
31 | B2u | 3006 | 1974sve/kov | ||||||
32 | B2u | 2879 | 1974sve/kov | ||||||
33 | B2u | 1453 | 1974sve/kov | ||||||
34 | B2u | 1382 | 1974sve/kov | ||||||
35 | B2u | 1165 | 1974sve/kov | ||||||
36 | B2u | 972 | 1974sve/kov | ||||||
37 | B2u | 181 | 1974sve/kov | ||||||
38 | B3g | 2999 | 1974sve/kov | ||||||
39 | B3g | 1456 | 1974sve/kov | ||||||
40 | B3g | 947 | 1974sve/kov | ||||||
41 | B3g | ||||||||
42 | B3u | 3006 | 1974sve/kov | ||||||
43 | B3u | 2879 | 1974sve/kov | ||||||
44 | B3u | 1460 | 1974sve/kov | ||||||
45 | B3u | 1382 | 1974sve/kov | ||||||
46 | B3u | 1172 | 1974sve/kov | ||||||
47 | B3u | 902 | 1974sve/kov | ||||||
48 | B3u | 394 | 1974sve/kov |