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Experimental data for C6H12N2 (Triethylenediamine)

22 02 02 11 45
Other names
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
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
1A1' D3H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 90.40 6.70 kJ mol-1 webbook Author was aware that data differs from previously reported values; ALS
Hfg(0K) enthalpy of formation   6.70 kJ mol-1 webbook Author was aware that data differs from previously reported values; ALS
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
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          

vibrational zero-point energy: 22215.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C6H12N2 (Triethylenediamine).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C6H12N2 (Triethylenediamine). An error occurred on the server when processing the URL. Please contact the system administrator.

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