return to home page 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

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).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Triethylenediamine

Point Group D3h


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H12N2 (Triethylenediamine).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 3
C-N 6
H-C 12

Connectivity
Atom 1 Atom 2
N1 C3
N1 C4
N1 C5
N2 C6
N2 C7
N2 C8
C3 C6
C3 H9
C3 H10
C4 C8
C4 H11
C4 H12
C5 C7
C5 H13
C5 H14
C6 H15
C6 H16
C7 H17
C7 H18
C8 H19
C8 H20
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.321 0.000     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1' D3h True           D3h 0 1
1 2 1A1 D3 False           D3 0 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C6H12N2 (Triethylenediamine).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1' D3h True       D3h 0 1
1 2 1A1 D3 False       D3 0 1

Calculated electric quadrupole moments for C6H12N2 (Triethylenediamine).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
1988Guz/Iri:1249 DA Guzonas, DE Irish, "A Raman and infrared spectroscopic study of triethylenediamine (DABCO) and its protonated forms" Can.J. Chem 66, 1249 (1988) 10.1139/v88-203
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]

Browse
PreviousNext