CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-345.210416
Energy at 298.15K	-345.227581
Nuclear repulsion energy	425.159298

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3062	2930	0.00
2	A₁'	1521	1455	0.00
3	A₁'	1379	1319	0.00
4	A₁'	985	943	0.00
5	A₁'	829	793	0.00
6	A₁'	608	582	0.00
7	A₁"	3088	2954	0.00
8	A₁"	1275	1219	0.00
9	A₁"	1033	988	0.00
10	A₁"	95	91	0.00
11	A₂'	3108	2973	0.00
12	A₂'	1208	1156	0.00
13	A₂'	815	780	0.00
14	A₂"	3048	2916	119.61
15	A₂"	1513	1447	4.67
16	A₂"	1398	1338	6.38
17	A₂"	1003	960	18.97
18	A₂"	782	748	65.19
19	E'	3115	2980	91.21
19	E'	3115	2980	91.21
20	E'	3055	2923	111.54
20	E'	3055	2923	111.56
21	E'	1512	1447	9.65
21	E'	1512	1447	9.66
22	E'	1370	1311	9.51
22	E'	1370	1311	9.51
23	E'	1345	1287	0.44
23	E'	1345	1287	0.44
24	E'	1106	1058	39.58
24	E'	1106	1058	39.59
25	E'	915	875	3.44
25	E'	915	875	3.44
26	E'	834	798	4.39
26	E'	834	798	4.40
27	E'	425	407	0.00
27	E'	425	407	0.00
28	E"	3090	2957	0.00
28	E"	3090	2957	0.00
29	E"	3047	2915	0.00
29	E"	3047	2915	0.00
30	E"	1500	1435	0.00
30	E"	1500	1435	0.00
31	E"	1362	1303	0.00
31	E"	1362	1303	0.00
32	E"	1339	1281	0.00
32	E"	1339	1281	0.00
33	E"	1216	1163	0.00
33	E"	1216	1163	0.00
34	E"	1060	1014	0.00
34	E"	1060	1014	0.00
35	E"	590	564	0.00
35	E"	590	564	0.00
36	E"	340	325	0.00
36	E"	340	325	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40594.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 38836.7 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 B3PW91/6-31G*

A	B	C
0.08918	0.08368	0.08368

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.285
N2	0.000	0.000	-1.285
C3	0.000	1.377	0.780
C4	1.193	-0.689	0.780
C5	-1.193	-0.689	0.780
C6	0.000	1.377	-0.780
C7	-1.193	-0.689	-0.780
C8	1.193	-0.689	-0.780
H9	0.884	1.887	1.184
H10	-0.884	1.887	1.184
H11	1.192	-1.709	1.184
H12	2.076	-0.178	1.184
H13	-2.076	-0.178	1.184
H14	-1.192	-1.709	1.184
H15	-0.884	1.887	-1.184
H16	0.884	1.887	-1.184
H17	-1.192	-1.709	-1.184
H18	-2.076	-0.178	-1.184
H19	2.076	-0.178	-1.184
H20	1.192	-1.709	-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		2.5696	1.4669	1.4669	1.4669	2.4816	2.4816	2.4816	2.0859	2.0859	2.0859	2.0859	2.0859	2.0859	3.2301	3.2301	3.2301	3.2301	3.2301	3.2301
N2	2.5696		2.4816	2.4816	2.4816	1.4669	1.4669	1.4669	3.2301	3.2301	3.2301	3.2301	3.2301	3.2301	2.0859	2.0859	2.0859	2.0859	2.0859	2.0859
C3	1.4669	2.4816		2.3852	2.3852	1.5592	2.8496	2.8496	1.0972	1.0972	3.3326	2.6251	2.6251	3.3326	2.2124	2.2124	3.8467	3.2530	3.2530	3.8467
C4	1.4669	2.4816	2.3852		2.3852	2.8496	2.8496	1.5592	2.6251	3.3326	1.0972	1.0972	3.3326	2.6251	3.8467	3.2530	3.2530	3.8467	2.2124	2.2124
C5	1.4669	2.4816	2.3852	2.3852		2.8496	1.5592	2.8496	3.3326	2.6251	2.6251	3.3326	1.0972	1.0972	3.2530	3.8467	2.2124	2.2124	3.8467	3.2530
C6	2.4816	1.4669	1.5592	2.8496	2.8496		2.3852	2.3852	2.2124	2.2124	3.8467	3.2530	3.2530	3.8467	1.0972	1.0972	3.3326	2.6251	2.6251	3.3326
C7	2.4816	1.4669	2.8496	2.8496	1.5592	2.3852		2.3852	3.8467	3.2530	3.2530	3.8467	2.2124	2.2124	2.6251	3.3326	1.0972	1.0972	3.3326	2.6251
C8	2.4816	1.4669	2.8496	1.5592	2.8496	2.3852	2.3852		3.2530	3.8467	2.2124	2.2124	3.8467	3.2530	3.3326	2.6251	2.6251	3.3326	1.0972	1.0972
H9	2.0859	3.2301	1.0972	2.6251	3.3326	2.2124	3.8467	3.2530		1.7672	3.6086	2.3843	3.6086	4.1516	2.9542	2.3673	4.7791	4.3158	3.3599	4.3158
H10	2.0859	3.2301	1.0972	3.3326	2.6251	2.2124	3.2530	3.8467	1.7672		4.1516	3.6086	2.3843	3.6086	2.3673	2.9542	4.3158	3.3599	4.3158	4.7791
H11	2.0859	3.2301	3.3326	1.0972	2.6251	3.8467	3.2530	2.2124	3.6086	4.1516		1.7672	3.6086	2.3843	4.7791	4.3158	3.3599	4.3158	2.9542	2.3673
H12	2.0859	3.2301	2.6251	1.0972	3.3326	3.2530	3.8467	2.2124	2.3843	3.6086	1.7672		4.1516	3.6086	4.3158	3.3599	4.3158	4.7791	2.3673	2.9542
H13	2.0859	3.2301	2.6251	3.3326	1.0972	3.2530	2.2124	3.8467	3.6086	2.3843	3.6086	4.1516		1.7672	3.3599	4.3158	2.9542	2.3673	4.7791	4.3158
H14	2.0859	3.2301	3.3326	2.6251	1.0972	3.8467	2.2124	3.2530	4.1516	3.6086	2.3843	3.6086	1.7672		4.3158	4.7791	2.3673	2.9542	4.3158	3.3599
H15	3.2301	2.0859	2.2124	3.8467	3.2530	1.0972	2.6251	3.3326	2.9542	2.3673	4.7791	4.3158	3.3599	4.3158		1.7672	3.6086	2.3843	3.6086	4.1516
H16	3.2301	2.0859	2.2124	3.2530	3.8467	1.0972	3.3326	2.6251	2.3673	2.9542	4.3158	3.3599	4.3158	4.7791	1.7672		4.1516	3.6086	2.3843	3.6086
H17	3.2301	2.0859	3.8467	3.2530	2.2124	3.3326	1.0972	2.6251	4.7791	4.3158	3.3599	4.3158	2.9542	2.3673	3.6086	4.1516		1.7672	3.6086	2.3843
H18	3.2301	2.0859	3.2530	3.8467	2.2124	2.6251	1.0972	3.3326	4.3158	3.3599	4.3158	4.7791	2.3673	2.9542	2.3843	3.6086	1.7672		4.1516	3.6086
H19	3.2301	2.0859	3.2530	2.2124	3.8467	2.6251	3.3326	1.0972	3.3599	4.3158	2.9542	2.3673	4.7791	4.3158	3.6086	2.3843	3.6086	4.1516		1.7672
H20	3.2301	2.0859	3.8467	2.2124	3.2530	3.3326	2.6251	1.0972	4.3158	4.7791	2.3673	2.9542	4.3158	3.3599	4.1516	3.6086	2.3843	3.6086	1.7672

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.147	N1	C3	H9	108.014
N1	C3	H10	108.014	N1	C4	C8	110.147
N1	C4	H11	108.014	N1	C4	H12	108.014
N1	C5	C7	110.147	N1	C5	H13	108.014
N1	C5	H14	108.014	N2	C6	C3	110.147
N2	C6	H15	108.014	N2	C6	H16	108.014
N2	C7	C5	110.147	N2	C7	H17	108.014
N2	C7	H18	108.014	N2	C8	C4	110.147
N2	C8	H19	108.014	N2	C8	H20	108.014
C3	N1	C4	108.787	C3	N1	C5	108.787
C3	C6	H15	111.608	C3	C6	H16	111.608
C4	N1	C5	108.787	C4	C8	H19	111.608
C4	C8	H20	111.608	C5	C6	H15	101.605
C5	C6	H16	151.077	C6	N2	C7	108.787
C6	N2	C8	108.787	C6	C3	H9	111.608
C6	C3	H10	111.608	C7	N2	C8	108.787
C7	C5	H13	111.608	C7	C5	H14	111.608
C8	C4	H11	111.608	C8	C4	H12	111.608
H9	C3	H10	107.291	H11	C4	H12	107.291
H13	C5	H14	107.291	H15	C6	H16	107.291
H17	C7	H18	107.291	H19	C8	H20	107.291

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.373
2	N	-0.373
3	C	-0.210
4	C	-0.210
5	C	-0.210
6	C	-0.210
7	C	-0.210
8	C	-0.210
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.167
16	H	0.167
17	H	0.167
18	H	0.167
19	H	0.167
20	H	0.167

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.244	0.000	0.000
y	0.000	-46.244	0.000
z	0.000	0.000	-57.103

Traceless
	x	y	z
x	5.429	0.000	0.000
y	0.000	5.429	0.000
z	0.000	0.000	-10.858

Polar
3z²-r²	-21.716
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.916	0.000	0.000
y	0.000	10.915	0.000
z	0.000	0.000	9.366

<r²> (average value of r²) Å²

<r²>	213.304
(<r²>)^1/2	14.605

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)