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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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1,4-Diazabicyclo[2.2.2]octane; Bicyclo[2.2.2]-1,4-diazaoctane; Dabco; Dabco 33LV; N,N'-endo-Ethylenepiperazine; 1,4-Diaza[2.2.2]bicyclooctane; 1,4-Ethylenepiperazine; ,4-Diazabicyclo[2,2,2] octane; Bicyclo[2.2.2]octane, 1,4-diaza-; 1,4-Diazobicyclo(2.2.2)octane; Bicyclo(2,2,2)-1,4-diazaoctane; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 | IMNIMPAHZVJRPE-UHFFFAOYSA-N | N1(CC2)CCN2CC1 | 1,4-Diazabicyclo[2.2.2]octane |
State | Conformation |
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1A1' | D3H |
Property | Value | Uncertainty | units | Reference | Comment |
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Hfg(298.15K) ![]() |
90.40 | 6.70 | kJ mol-1 | webbook | Author was aware that data differs from previously reported values; ALS |
Hfg(0K) ![]() |
6.70 | kJ mol-1 | webbook | Author was aware that data differs from previously reported values; ALS |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1' | 2889 | 1988Guz/Iri:1249 | ||||||
2 | A1' | 1457 | |||||||
3 | A1' | 1352 | |||||||
4 | A1' | 983 | |||||||
5 | A1' | 806 | |||||||
6 | A1' | 630 | |||||||
7 | A1" | ||||||||
8 | A1" | ||||||||
9 | A1" | ||||||||
10 | A1" | ||||||||
11 | A2' | ||||||||
12 | A2' | ||||||||
13 | A2' | ||||||||
14 | A2" | 2885 | |||||||
15 | A2" | 1467 | |||||||
16 | A2" | 1364 | |||||||
17 | A2" | 1002 | |||||||
18 | A2" | 783 | |||||||
19 | E' | ||||||||
20 | E' | ||||||||
21 | E' | 1461 | |||||||
22 | E' | 1324 | |||||||
23 | E' | 1301 | |||||||
24 | E' | 1061 | |||||||
25 | E' | 910 | |||||||
26 | E' | 834 | |||||||
27 | E' | 424 | |||||||
28 | E" | ||||||||
29 | E" | ||||||||
30 | E" | 1446 | |||||||
31 | E" | 1323 | |||||||
32 | E" | 1311 | |||||||
33 | E" | 1130 | |||||||
34 | E" | 982 | |||||||
35 | E" | 577 | |||||||
36 | E" | 322 |
A | B | C | reference | comment |
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