CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-344.971733
Energy at 298.15K	-344.988838
HF Energy	-344.577332
Nuclear repulsion energy	424.220355

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2962	0.00
2	A₁	3081	2935	0.00
3	A₁	1523	1451	0.00
4	A₁	1375	1309	0.00
5	A₁	1274	1213	0.00
6	A₁	1032	983	0.00
7	A₁	980	934	0.00
8	A₁	814	776	0.00
9	A₁	607	578	0.00
10	A₁	59	57	0.00
11	A₂	3131	2982	0.00
12	A₂	3069	2923	104.70
13	A₂	1513	1441	6.47
14	A₂	1395	1329	7.82
15	A₂	1203	1146	0.00
16	A₂	998	950	18.90
17	A₂	818	779	0.01
18	A₂	770	733	72.64
19	E	3137	2988	95.53
19	E	3137	2988	95.58
20	E	3113	2965	0.02
20	E	3113	2965	0.02
21	E	3075	2929	127.94
21	E	3075	2929	127.87
22	E	3067	2921	0.00
22	E	3067	2921	0.01
23	E	1514	1442	9.45
23	E	1514	1442	9.46
24	E	1501	1429	0.00
24	E	1501	1429	0.00
25	E	1364	1299	11.91
25	E	1364	1299	11.90
26	E	1357	1292	0.00
26	E	1357	1292	0.00
27	E	1343	1279	0.07
27	E	1343	1279	0.07
28	E	1336	1273	0.00
28	E	1336	1273	0.00
29	E	1217	1159	0.00
29	E	1217	1159	0.00
30	E	1094	1042	41.15
30	E	1094	1042	41.15
31	E	1051	1001	0.00
31	E	1051	1001	0.00
32	E	908	864	5.45
32	E	908	864	5.46
33	E	838	798	3.79
33	E	838	798	3.79
34	E	587	559	0.00
34	E	587	559	0.00
35	E	425	405	0.00
35	E	425	405	0.00
36	E	332	317	0.00
36	E	332	316	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40634.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 38700.1 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 B2PLYP/6-31+G**

A	B	C
0.08857	0.08330	0.08330

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	-0.002	1.383	0.780
C4	1.199	-0.690	0.780
C5	-1.197	-0.693	0.780
C6	0.002	1.383	-0.780
C7	-1.199	-0.690	-0.780
C8	1.197	-0.693	-0.780
H9	0.879	1.891	1.184
H10	-0.886	1.887	1.181
H11	1.198	-1.707	1.184
H12	2.077	-0.177	1.181
H13	-2.077	-0.185	1.184
H14	-1.192	-1.711	1.181
H15	-0.879	1.891	-1.184
H16	0.886	1.887	-1.181
H17	-1.198	-1.707	-1.184
H18	-2.077	-0.177	-1.181
H19	2.077	-0.185	-1.184
H20	1.192	-1.711	-1.181

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		2.5755	1.4732	1.4732	1.4732	2.4881	2.4881	2.4881	2.0880	2.0877	2.0880	2.0877	2.0880	2.0877	3.2341	3.2311	3.2341	3.2311	3.2341	3.2311
N2	2.5755		2.4881	2.4881	2.4881	1.4732	1.4732	1.4732	3.2341	3.2311	3.2341	3.2311	3.2341	3.2311	2.0880	2.0877	2.0880	2.0877	2.0880	2.0877
C3	1.4732	2.4881		2.3956	2.3956	1.5609	2.8580	2.8606	1.0937	1.0938	3.3392	2.6297	2.6323	3.3390	2.2108	2.2108	3.8522	3.2539	3.2617	3.8526
C4	1.4732	2.4881	2.3956		2.3956	2.8580	2.8606	1.5609	2.6323	3.3390	1.0937	1.0938	3.3392	2.6297	3.8522	3.2539	3.2617	3.8526	2.2108	2.2108
C5	1.4732	2.4881	2.3956	2.3956		2.8606	1.5609	2.8580	3.3392	2.6297	2.6323	3.3390	1.0937	1.0938	3.2617	3.8526	2.2108	2.2108	3.8522	3.2539
C6	2.4881	1.4732	1.5609	2.8580	2.8606		2.3956	2.3956	2.2108	2.2108	3.8522	3.2539	3.2617	3.8526	1.0937	1.0938	3.3392	2.6297	2.6323	3.3390
C7	2.4881	1.4732	2.8580	2.8606	1.5609	2.3956		2.3956	3.8522	3.2539	3.2617	3.8526	2.2108	2.2108	2.6323	3.3390	1.0937	1.0938	3.3392	2.6297
C8	2.4881	1.4732	2.8606	1.5609	2.8580	2.3956	2.3956		3.2617	3.8526	2.2108	2.2108	3.8522	3.2539	3.3392	2.6297	2.6323	3.3390	1.0937	1.0938
H9	2.0880	3.2341	1.0937	2.6323	3.3392	2.2108	3.8522	3.2617		1.7646	3.6121	2.3901	3.6121	4.1548	2.9494	2.3648	4.7822	4.3137	3.3696	4.3203
H10	2.0877	3.2311	1.0938	3.3390	2.6297	2.2108	3.2539	3.8526	1.7646		4.1548	3.6113	2.3901	3.6113	2.3648	2.9519	4.3137	3.3550	4.3203	4.7790
H11	2.0880	3.2341	3.3392	1.0937	2.6323	3.8522	3.2617	2.2108	3.6121	4.1548		1.7646	3.6121	2.3901	4.7822	4.3137	3.3696	4.3203	2.9494	2.3648
H12	2.0877	3.2311	2.6297	1.0938	3.3390	3.2539	3.8526	2.2108	2.3901	3.6113	1.7646		4.1548	3.6113	4.3137	3.3550	4.3203	4.7790	2.3648	2.9519
H13	2.0880	3.2341	2.6323	3.3392	1.0937	3.2617	2.2108	3.8522	3.6121	2.3901	3.6121	4.1548		1.7646	3.3696	4.3203	2.9494	2.3648	4.7822	4.3137
H14	2.0877	3.2311	3.3390	2.6297	1.0938	3.8526	2.2108	3.2539	4.1548	3.6113	2.3901	3.6113	1.7646		4.3203	4.7790	2.3648	2.9519	4.3137	3.3550
H15	3.2341	2.0880	2.2108	3.8522	3.2617	1.0937	2.6323	3.3392	2.9494	2.3648	4.7822	4.3137	3.3696	4.3203		1.7646	3.6121	2.3901	3.6121	4.1548
H16	3.2311	2.0877	2.2108	3.2539	3.8526	1.0938	3.3390	2.6297	2.3648	2.9519	4.3137	3.3550	4.3203	4.7790	1.7646		4.1548	3.6113	2.3901	3.6113
H17	3.2341	2.0880	3.8522	3.2617	2.2108	3.3392	1.0937	2.6323	4.7822	4.3137	3.3696	4.3203	2.9494	2.3648	3.6121	4.1548		1.7646	3.6121	2.3901
H18	3.2311	2.0877	3.2539	3.8526	2.2108	2.6297	1.0938	3.3390	4.3137	3.3550	4.3203	4.7790	2.3648	2.9519	2.3901	3.6113	1.7646		4.1548	3.6113
H19	3.2341	2.0880	3.2617	2.2108	3.8522	2.6323	3.3392	1.0937	3.3696	4.3203	2.9494	2.3648	4.7822	4.3137	3.6121	2.3901	3.6121	4.1548		1.7646
H20	3.2311	2.0877	3.8526	2.2108	3.2539	3.3390	2.6297	1.0938	4.3203	4.7790	2.3648	2.9519	4.3137	3.3550	4.1548	3.6113	2.3901	3.6113	1.7646

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.141	N1	C3	H9	107.951
N1	C3	H10	107.925	N1	C4	C8	110.141
N1	C4	H11	107.951	N1	C4	H12	107.925
N1	C5	C7	110.141	N1	C5	H13	107.951
N1	C5	H14	107.925	N2	C6	C3	110.141
N2	C6	H15	107.951	N2	C6	H16	107.925
N2	C7	C5	110.141	N2	C7	H17	107.951
N2	C7	H18	107.925	N2	C8	C4	110.141
N2	C8	H19	107.951	N2	C8	H20	107.925
C3	N1	C4	108.793	C3	N1	C5	108.793
C3	C6	H15	111.565	C3	C6	H16	111.558
C4	N1	C5	108.793	C4	C8	H19	111.565
C4	C8	H20	111.558	C5	C6	H15	101.614
C5	C6	H16	150.809	C6	N2	C7	108.793
C6	N2	C8	108.793	C6	C3	H9	111.565
C6	C3	H10	111.558	C7	N2	C8	108.793
C7	C5	H13	111.565	C7	C5	H14	111.558
C8	C4	H11	111.565	C8	C4	H12	111.558
H9	C3	H10	107.545	H11	C4	H12	107.545
H13	C5	H14	107.545	H15	C6	H16	107.545
H17	C7	H18	107.545	H19	C8	H20	107.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.238
2	N	-0.238
3	C	-0.193
4	C	-0.193
5	C	-0.193
6	C	-0.193
7	C	-0.193
8	C	-0.193
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.136
18	H	0.136
19	H	0.136
20	H	0.136

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	-47.620	0.000	0.000
y	0.000	-47.620	0.000
z	0.000	0.000	-59.946

Traceless
	x	y	z
x	6.163	0.000	0.000
y	0.000	6.163	0.000
z	0.000	0.000	-12.325

Polar
3z²-r²	-24.651
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	11.994	0.000	0.000
y	0.000	11.994	0.000
z	0.000	0.000	11.275

<r²> (average value of r²) Å²

<r²>	215.276
(<r²>)^1/2	14.672

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B2PLYP/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)