CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-344.229427
Energy at 298.15K
Nuclear repulsion energy	424.259045

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3079	2907	0.00
2	A₁'	1561	1474	0.00
3	A₁'	1407	1329	0.00
4	A₁'	1016	959	0.00
5	A₁'	835	789	0.00
6	A₁'	620	585	0.00
7	A₁"	3100	2928	0.00
8	A₁"	1294	1222	0.00
9	A₁"	1042	984	0.00
10	A₁"	13i	12i	0.00
11	A₂'	3120	2946	0.00
12	A₂'	1219	1151	0.00
13	A₂'	828	782	0.00
14	A₂"	3066	2895	100.00
15	A₂"	1548	1462	3.64
16	A₂"	1418	1339	4.83
17	A₂"	1015	958	22.42
18	A₂"	790	746	66.03
19	E'	3128	2954	82.68
19	E'	3128	2954	82.68
20	E'	3071	2900	89.90
20	E'	3071	2900	89.90
21	E'	1548	1461	8.47
21	E'	1548	1461	8.47
22	E'	1387	1310	9.45
22	E'	1387	1310	9.45
23	E'	1368	1292	1.44
23	E'	1368	1292	1.44
24	E'	1133	1070	35.61
24	E'	1133	1070	35.61
25	E'	937	885	5.73
25	E'	937	885	5.73
26	E'	855	807	3.94
26	E'	855	807	3.94
27	E'	438	413	0.04
27	E'	438	413	0.04
28	E"	3104	2931	0.00
28	E"	3104	2931	0.00
29	E"	3062	2892	0.00
29	E"	3062	2892	0.00
30	E"	1534	1448	0.00
30	E"	1534	1448	0.00
31	E"	1381	1304	0.00
31	E"	1381	1304	0.00
32	E"	1354	1279	0.00
32	E"	1354	1279	0.00
33	E"	1240	1171	0.00
33	E"	1240	1171	0.00
34	E"	1074	1015	0.00
34	E"	1074	1015	0.00
35	E"	595	562	0.00
35	E"	595	562	0.00
36	E"	335	316	0.00
36	E"	335	316	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41015.9 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 38731.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCSD/6-31G*

A	B	C
0.08875	0.08334	0.08334

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.291
N2	0.000	0.000	-1.291
C3	0.000	1.381	0.779
C4	1.196	-0.690	0.779
C5	-1.196	-0.690	0.779
C6	0.000	1.381	-0.779
C7	-1.196	-0.690	-0.779
C8	1.196	-0.690	-0.779
H9	0.884	1.891	1.184
H10	-0.884	1.891	1.184
H11	1.195	-1.711	1.184
H12	2.080	-0.180	1.184
H13	-2.080	-0.180	1.184
H14	-1.195	-1.711	1.184
H15	-0.884	1.891	-1.184
H16	0.884	1.891	-1.184
H17	-1.195	-1.711	-1.184
H18	-2.080	-0.180	-1.184
H19	2.080	-0.180	-1.184
H20	1.195	-1.711	-1.184

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		2.5822	1.4727	1.4727	1.4727	2.4881	2.4881	2.4881	2.0901	2.0901	2.0901	2.0901	2.0901	2.0901	3.2375	3.2375	3.2375	3.2375	3.2375	3.2375
N2	2.5822		2.4881	2.4881	2.4881	1.4727	1.4727	1.4727	3.2375	3.2375	3.2375	3.2375	3.2375	3.2375	2.0901	2.0901	2.0901	2.0901	2.0901	2.0901
C3	1.4727	2.4881		2.3914	2.3914	1.5575	2.8539	2.8539	1.0982	1.0982	3.3395	2.6312	2.6312	3.3395	2.2120	2.2120	3.8522	3.2573	3.2573	3.8522
C4	1.4727	2.4881	2.3914		2.3914	2.8539	2.8539	1.5575	2.6312	3.3395	1.0982	1.0982	3.3395	2.6312	3.8522	3.2573	3.2573	3.8522	2.2120	2.2120
C5	1.4727	2.4881	2.3914	2.3914		2.8539	1.5575	2.8539	3.3395	2.6312	2.6312	3.3395	1.0982	1.0982	3.2573	3.8522	2.2120	2.2120	3.8522	3.2573
C6	2.4881	1.4727	1.5575	2.8539	2.8539		2.3914	2.3914	2.2120	2.2120	3.8522	3.2573	3.2573	3.8522	1.0982	1.0982	3.3395	2.6312	2.6312	3.3395
C7	2.4881	1.4727	2.8539	2.8539	1.5575	2.3914		2.3914	3.8522	3.2573	3.2573	3.8522	2.2120	2.2120	2.6312	3.3395	1.0982	1.0982	3.3395	2.6312
C8	2.4881	1.4727	2.8539	1.5575	2.8539	2.3914	2.3914		3.2573	3.8522	2.2120	2.2120	3.8522	3.2573	3.3395	2.6312	2.6312	3.3395	1.0982	1.0982
H9	2.0901	3.2375	1.0982	2.6312	3.3395	2.2120	3.8522	3.2573		1.7685	3.6154	2.3907	3.6154	4.1592	2.9549	2.3672	4.7857	4.3215	3.3644	4.3215
H10	2.0901	3.2375	1.0982	3.3395	2.6312	2.2120	3.2573	3.8522	1.7685		4.1592	3.6154	2.3907	3.6154	2.3672	2.9549	4.3215	3.3644	4.3215	4.7857
H11	2.0901	3.2375	3.3395	1.0982	2.6312	3.8522	3.2573	2.2120	3.6154	4.1592		1.7685	3.6154	2.3907	4.7857	4.3215	3.3644	4.3215	2.9549	2.3672
H12	2.0901	3.2375	2.6312	1.0982	3.3395	3.2573	3.8522	2.2120	2.3907	3.6154	1.7685		4.1592	3.6154	4.3215	3.3644	4.3215	4.7857	2.3672	2.9549
H13	2.0901	3.2375	2.6312	3.3395	1.0982	3.2573	2.2120	3.8522	3.6154	2.3907	3.6154	4.1592		1.7685	3.3644	4.3215	2.9549	2.3672	4.7857	4.3215
H14	2.0901	3.2375	3.3395	2.6312	1.0982	3.8522	2.2120	3.2573	4.1592	3.6154	2.3907	3.6154	1.7685		4.3215	4.7857	2.3672	2.9549	4.3215	3.3644
H15	3.2375	2.0901	2.2120	3.8522	3.2573	1.0982	2.6312	3.3395	2.9549	2.3672	4.7857	4.3215	3.3644	4.3215		1.7685	3.6154	2.3907	3.6154	4.1592
H16	3.2375	2.0901	2.2120	3.2573	3.8522	1.0982	3.3395	2.6312	2.3672	2.9549	4.3215	3.3644	4.3215	4.7857	1.7685		4.1592	3.6154	2.3907	3.6154
H17	3.2375	2.0901	3.8522	3.2573	2.2120	3.3395	1.0982	2.6312	4.7857	4.3215	3.3644	4.3215	2.9549	2.3672	3.6154	4.1592		1.7685	3.6154	2.3907
H18	3.2375	2.0901	3.2573	3.8522	2.2120	2.6312	1.0982	3.3395	4.3215	3.3644	4.3215	4.7857	2.3672	2.9549	2.3907	3.6154	1.7685		4.1592	3.6154
H19	3.2375	2.0901	3.2573	2.2120	3.8522	2.6312	3.3395	1.0982	3.3644	4.3215	2.9549	2.3672	4.7857	4.3215	3.6154	2.3907	3.6154	4.1592		1.7685
H20	3.2375	2.0901	3.8522	2.2120	3.2573	3.3395	2.6312	1.0982	4.3215	4.7857	2.3672	2.9549	4.3215	3.3644	4.1592	3.6154	2.3907	3.6154	1.7685

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.360	N1	C3	H9	107.892
N1	C3	H10	107.892	N1	C4	C8	110.360
N1	C4	H11	107.892	N1	C4	H12	107.892
N1	C5	C7	110.360	N1	C5	H13	107.892
N1	C5	H14	107.892	N2	C6	C3	110.360
N2	C6	H15	107.892	N2	C6	H16	107.892
N2	C7	C5	110.360	N2	C7	H17	107.892
N2	C7	H18	107.892	N2	C8	C4	110.360
N2	C8	H19	107.892	N2	C8	H20	107.892
C3	N1	C4	108.568	C3	N1	C5	108.568
C3	C6	H15	111.633	C3	C6	H16	111.633
C4	N1	C5	108.568	C4	C8	H19	111.633
C4	C8	H20	111.633	C5	C6	H15	101.591
C5	C6	H16	151.120	C6	N2	C7	108.568
C6	N2	C8	108.568	C6	C3	H9	111.633
C6	C3	H10	111.633	C7	N2	C8	108.568
C7	C5	H13	111.633	C7	C5	H14	111.633
C8	C4	H11	111.633	C8	C4	H12	111.633
H9	C3	H10	107.257	H11	C4	H12	107.257
H13	C5	H14	107.257	H15	C6	H16	107.257
H17	C7	H18	107.257	H19	C8	H20	107.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)