return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C6H12N2 (Triethylenediamine)

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
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   423  
Energy 298.15K   14  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   416  
HOMO-LUMO Energies HOMO energies   407  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  412  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  390 
Rotational Constants rotational constants  401 
Point Group  417 
Vibrations Vibrational Frequencies vibrations  405 
Vibrational Intensities  404 
Zero-point energies  405 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   255  
Dipole dipole  311 
Quadrupole quadrupole  280 
Polarizability polarizability  256 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   2 x