CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at MP4/6-311G**

	hartrees
Energy at 0K	-344.496190
Energy at 298.15K
Nuclear repulsion energy	423.324922

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP4/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.301
N2	0.000	0.000	-1.301
C3	0.000	1.382	0.783
C4	1.197	-0.691	0.783
C5	-1.197	-0.691	0.783
C6	0.000	1.382	-0.783
C7	-1.197	-0.691	-0.783
C8	1.197	-0.691	-0.783
H9	0.889	1.890	1.182
H10	-0.889	1.890	1.182
H11	1.192	-1.715	1.182
H12	2.081	-0.175	1.182
H13	-2.081	-0.175	1.182
H14	-1.192	-1.715	1.182
H15	-0.889	1.890	-1.182
H16	0.889	1.890	-1.182
H17	-1.192	-1.715	-1.182
H18	-2.081	-0.175	-1.182
H19	2.081	-0.175	-1.182
H20	1.192	-1.715	-1.182

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.6020	1.4758	1.4758	1.4758	2.5002	2.5002	2.5002	2.0920	2.0920	2.0920	2.0920	2.0920	2.0920	3.2444	3.2444	3.2444	3.2444	3.2444	3.2444
N2	2.6020		2.5002	2.5002	2.5002	1.4758	1.4758	1.4758	3.2444	3.2444	3.2444	3.2444	3.2444	3.2444	2.0920	2.0920	2.0920	2.0920	2.0920	2.0920
C3	1.4758	2.5002		2.3932	2.3932	1.5653	2.8597	2.8597	1.0989	1.0989	3.3420	2.6296	2.6296	3.3420	2.2152	2.2152	3.8560	3.2580	3.2580	3.8560
C4	1.4758	2.5002	2.3932		2.3932	2.8597	2.8597	1.5653	2.6296	3.3420	1.0989	1.0989	3.3420	2.6296	3.8560	3.2580	3.2580	3.8560	2.2152	2.2152
C5	1.4758	2.5002	2.3932	2.3932		2.8597	1.5653	2.8597	3.3420	2.6296	2.6296	3.3420	1.0989	1.0989	3.2580	3.8560	2.2152	2.2152	3.8560	3.2580
C6	2.5002	1.4758	1.5653	2.8597	2.8597		2.3932	2.3932	2.2152	2.2152	3.8560	3.2580	3.2580	3.8560	1.0989	1.0989	3.3420	2.6296	2.6296	3.3420
C7	2.5002	1.4758	2.8597	2.8597	1.5653	2.3932		2.3932	3.8560	3.2580	3.2580	3.8560	2.2152	2.2152	2.6296	3.3420	1.0989	1.0989	3.3420	2.6296
C8	2.5002	1.4758	2.8597	1.5653	2.8597	2.3932	2.3932		3.2580	3.8560	2.2152	2.2152	3.8560	3.2580	3.3420	2.6296	2.6296	3.3420	1.0989	1.0989
H9	2.0920	3.2444	1.0989	2.6296	3.3420	2.2152	3.8560	3.2580		1.7776	3.6175	2.3848	3.6175	4.1624	2.9573	2.3635	4.7866	4.3211	3.3576	4.3211
H10	2.0920	3.2444	1.0989	3.3420	2.6296	2.2152	3.2580	3.8560	1.7776		4.1624	3.6175	2.3848	3.6175	2.3635	2.9573	4.3211	3.3576	4.3211	4.7866
H11	2.0920	3.2444	3.3420	1.0989	2.6296	3.8560	3.2580	2.2152	3.6175	4.1624		1.7776	3.6175	2.3848	4.7866	4.3211	3.3576	4.3211	2.9573	2.3635
H12	2.0920	3.2444	2.6296	1.0989	3.3420	3.2580	3.8560	2.2152	2.3848	3.6175	1.7776		4.1624	3.6175	4.3211	3.3576	4.3211	4.7866	2.3635	2.9573
H13	2.0920	3.2444	2.6296	3.3420	1.0989	3.2580	2.2152	3.8560	3.6175	2.3848	3.6175	4.1624		1.7776	3.3576	4.3211	2.9573	2.3635	4.7866	4.3211
H14	2.0920	3.2444	3.3420	2.6296	1.0989	3.8560	2.2152	3.2580	4.1624	3.6175	2.3848	3.6175	1.7776		4.3211	4.7866	2.3635	2.9573	4.3211	3.3576
H15	3.2444	2.0920	2.2152	3.8560	3.2580	1.0989	2.6296	3.3420	2.9573	2.3635	4.7866	4.3211	3.3576	4.3211		1.7776	3.6175	2.3848	3.6175	4.1624
H16	3.2444	2.0920	2.2152	3.2580	3.8560	1.0989	3.3420	2.6296	2.3635	2.9573	4.3211	3.3576	4.3211	4.7866	1.7776		4.1624	3.6175	2.3848	3.6175
H17	3.2444	2.0920	3.8560	3.2580	2.2152	3.3420	1.0989	2.6296	4.7866	4.3211	3.3576	4.3211	2.9573	2.3635	3.6175	4.1624		1.7776	3.6175	2.3848
H18	3.2444	2.0920	3.2580	3.8560	2.2152	2.6296	1.0989	3.3420	4.3211	3.3576	4.3211	4.7866	2.3635	2.9573	2.3848	3.6175	1.7776		4.1624	3.6175
H19	3.2444	2.0920	3.2580	2.2152	3.8560	2.6296	3.3420	1.0989	3.3576	4.3211	2.9573	2.3635	4.7866	4.3211	3.6175	2.3848	3.6175	4.1624		1.7776
H20	3.2444	2.0920	3.8560	2.2152	3.2580	3.3420	2.6296	1.0989	4.3211	4.7866	2.3635	2.9573	4.3211	3.3576	4.1624	3.6175	2.3848	3.6175	1.7776

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.564	N1	C3	H9	107.789
N1	C3	H10	107.789	N1	C4	C8	110.564
N1	C4	H11	107.789	N1	C4	H12	107.789
N1	C5	C7	110.564	N1	C5	H13	107.789
N1	C5	H14	107.789	N2	C6	C3	110.564
N2	C6	H15	107.789	N2	C6	H16	107.789
N2	C7	C5	110.564	N2	C7	H17	107.789
N2	C7	H18	107.789	N2	C8	C4	110.564
N2	C8	H19	107.789	N2	C8	H20	107.789
C3	N1	C4	108.357	C3	N1	C5	108.357
C3	C6	H15	111.295	C3	C6	H16	111.295
C4	N1	C5	108.357	C4	C8	H19	111.295
C4	C8	H20	111.295	C5	C6	H15	101.279
C5	C6	H16	150.746	C6	N2	C7	108.357
C6	N2	C8	108.357	C6	C3	H9	111.295
C6	C3	H10	111.295	C7	N2	C8	108.357
C7	C5	H13	111.295	C7	C5	H14	111.295
C8	C4	H11	111.295	C8	C4	H12	111.295
H9	C3	H10	107.958	H11	C4	H12	107.958
H13	C5	H14	107.958	H15	C6	H16	107.958
H17	C7	H18	107.958	H19	C8	H20	107.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP4/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: MP4/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)