CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/SDD

	hartrees
Energy at 0K	-345.262508
Energy at 298.15K	-345.279557
HF Energy	-345.262508
Nuclear repulsion energy	419.319514

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 B3LYPultrafine/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2982	0.00
2	A₁	3072	2954	0.00
3	A₁	1522	1463	0.00
4	A₁	1348	1296	0.00
5	A₁	1261	1212	0.00
6	A₁	998	960	0.00
7	A₁	950	914	0.00
8	A₁	788	757	0.00
9	A₁	595	572	0.00
10	A₁	102	98	0.00
11	A₂	3125	3004	1.05
12	A₂	3054	2936	119.83
13	A₂	1517	1458	10.90
14	A₂	1374	1320	0.21
15	A₂	1189	1143	0.05
16	A₂	987	948	12.58
17	A₂	810	779	0.02
18	A₂	715	687	69.69
19	E	3136	3015	111.30
19	E	3136	3015	111.30
20	E	3108	2988	3.98
20	E	3108	2988	3.98
21	E	3063	2944	138.52
21	E	3063	2944	138.52
22	E	3052	2934	0.39
22	E	3052	2934	0.39
23	E	1511	1452	18.25
23	E	1511	1452	18.25
24	E	1505	1447	0.00
24	E	1505	1447	0.00
25	E	1352	1299	8.04
25	E	1352	1299	8.05
26	E	1342	1290	0.51
26	E	1342	1290	0.51
27	E	1333	1281	0.13
27	E	1333	1281	0.13
28	E	1323	1272	1.03
28	E	1323	1272	1.03
29	E	1206	1159	0.32
29	E	1206	1159	0.32
30	E	1069	1028	30.76
30	E	1069	1028	30.76
31	E	1033	993	0.07
31	E	1033	993	0.07
32	E	890	855	0.82
32	E	890	855	0.82
33	E	837	805	8.76
33	E	837	805	8.76
34	E	584	561	0.03
34	E	584	561	0.03
35	E	419	403	0.35
35	E	419	403	0.35
36	E	334	321	0.01
36	E	334	321	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40347.3 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 38785.9 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 B3LYPultrafine/SDD

A	B	C
0.08583	0.08153	0.08153

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

Geometric Data calculated at B3LYPultrafine/SDD

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.039	1.407	0.789
C4	1.199	-0.738	0.789
C5	-1.238	-0.669	0.789
C6	-0.039	1.407	-0.789
C7	-1.199	-0.738	-0.789
C8	1.238	-0.669	-0.789
H9	0.973	1.863	1.142
H10	-0.793	1.962	1.237
H11	1.127	-1.774	1.142
H12	2.096	-0.294	1.237
H13	-2.100	-0.089	1.142
H14	-1.302	-1.668	1.237
H15	-0.973	1.863	-1.142
H16	0.793	1.962	-1.237
H17	-1.127	-1.774	-1.142
H18	-2.096	-0.294	-1.237
H19	2.100	-0.089	-1.142
H20	1.302	-1.668	-1.237

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		2.5809	1.4942	1.4942	1.4942	2.5107	2.5107	2.5107	2.1067	2.1169	2.1067	2.1169	2.1067	2.1169	3.2142	3.2966	3.2142	3.2966	3.2142	3.2966
N2	2.5809		2.5107	2.5107	2.5107	1.4942	1.4942	1.4942	3.2142	3.2966	3.2142	3.2966	3.2142	3.2966	2.1067	2.1169	2.1067	2.1169	2.1067	2.1169
C3	1.4942	2.5107		2.4378	2.4378	1.5793	2.9359	2.8699	1.0971	1.0967	3.3800	2.7060	2.6338	3.3848	2.2267	2.2318	3.8991	3.3993	3.1950	3.8929
C4	1.4942	2.5107	2.4378		2.4378	2.9359	2.8699	1.5793	2.6338	3.3848	1.0971	1.0967	3.3800	2.7060	3.8991	3.3993	3.1950	3.8929	2.2267	2.2318
C5	1.4942	2.5107	2.4378	2.4378		2.8699	1.5793	2.9359	3.3800	2.7060	2.6338	3.3848	1.0971	1.0967	3.1950	3.8929	2.2267	2.2318	3.8991	3.3993
C6	2.5107	1.4942	1.5793	2.9359	2.8699		2.4378	2.4378	2.2267	2.2318	3.8991	3.3993	3.1950	3.8929	1.0971	1.0967	3.3800	2.7060	2.6338	3.3848
C7	2.5107	1.4942	2.9359	2.8699	1.5793	2.4378		2.4378	3.8991	3.3993	3.1950	3.8929	2.2267	2.2318	2.6338	3.3848	1.0971	1.0967	3.3800	2.7060
C8	2.5107	1.4942	2.8699	1.5793	2.9359	2.4378	2.4378		3.1950	3.8929	2.2267	2.2318	3.8991	3.3993	3.3800	2.7060	2.6338	3.3848	1.0971	1.0967
H9	2.1067	3.2142	1.0971	2.6338	3.3800	2.2267	3.8991	3.1950		1.7716	3.6398	2.4332	3.6398	4.2014	2.9997	2.3877	4.7797	4.4413	3.2081	4.2702
H10	2.1169	3.2966	1.0967	3.3848	2.7060	2.2318	3.3993	3.8929	1.7716		4.2014	3.6654	2.4332	3.6654	2.3877	2.9397	4.4413	3.5926	4.2702	4.8674
H11	2.1067	3.2142	3.3800	1.0971	2.6338	3.8991	3.1950	2.2267	3.6398	4.2014		1.7716	3.6398	2.4332	4.7797	4.4413	3.2081	4.2702	2.9997	2.3877
H12	2.1169	3.2966	2.7060	1.0967	3.3848	3.3993	3.8929	2.2318	2.4332	3.6654	1.7716		4.2014	3.6654	4.4413	3.5926	4.2702	4.8674	2.3877	2.9397
H13	2.1067	3.2142	2.6338	3.3800	1.0971	3.1950	2.2267	3.8991	3.6398	2.4332	3.6398	4.2014		1.7716	3.2081	4.2702	2.9997	2.3877	4.7797	4.4413
H14	2.1169	3.2966	3.3848	2.7060	1.0967	3.8929	2.2318	3.3993	4.2014	3.6654	2.4332	3.6654	1.7716		4.2702	4.8674	2.3877	2.9397	4.4413	3.5926
H15	3.2142	2.1067	2.2267	3.8991	3.1950	1.0971	2.6338	3.3800	2.9997	2.3877	4.7797	4.4413	3.2081	4.2702		1.7716	3.6398	2.4332	3.6398	4.2014
H16	3.2966	2.1169	2.2318	3.3993	3.8929	1.0967	3.3848	2.7060	2.3877	2.9397	4.4413	3.5926	4.2702	4.8674	1.7716		4.2014	3.6654	2.4332	3.6654
H17	3.2142	2.1067	3.8991	3.1950	2.2267	3.3800	1.0971	2.6338	4.7797	4.4413	3.2081	4.2702	2.9997	2.3877	3.6398	4.2014		1.7716	3.6398	2.4332
H18	3.2966	2.1169	3.3993	3.8929	2.2318	2.7060	1.0967	3.3848	4.4413	3.5926	4.2702	4.8674	2.3877	2.9397	2.4332	3.6654	1.7716		4.2014	3.6654
H19	3.2142	2.1067	3.1950	2.2267	3.8991	2.6338	3.3800	1.0971	3.2081	4.2702	2.9997	2.3877	4.7797	4.4413	3.6398	2.4332	3.6398	4.2014		1.7716
H20	3.2966	2.1169	3.8929	2.2318	3.3993	3.3848	2.7060	1.0967	4.2702	4.8674	2.3877	2.9397	4.4413	3.5926	4.2014	3.6654	2.4332	3.6654	1.7716

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.517	N1	C3	H9	107.791
N1	C3	H10	108.606	N1	C4	C8	109.517
N1	C4	H11	107.791	N1	C4	H12	108.606
N1	C5	C7	109.517	N1	C5	H13	107.791
N1	C5	H14	108.606	N2	C6	C3	109.517
N2	C6	H15	107.791	N2	C6	H16	108.606
N2	C7	C5	109.517	N2	C7	H17	107.791
N2	C7	H18	108.606	N2	C8	C4	109.517
N2	C8	H19	107.791	N2	C8	H20	108.606
C3	N1	C4	109.320	C3	N1	C5	109.320
C3	C6	H15	111.327	C3	C6	H16	111.759
C4	N1	C5	109.320	C4	C8	H19	111.327
C4	C8	H20	111.759	C5	C6	H15	97.009
C5	C6	H16	155.243	C6	N2	C7	109.320
C6	N2	C8	109.320	C6	C3	H9	111.327
C6	C3	H10	111.759	C7	N2	C8	109.320
C7	C5	H13	111.327	C7	C5	H14	111.759
C8	C4	H11	111.327	C8	C4	H12	111.759
H9	C3	H10	107.715	H11	C4	H12	107.715
H13	C5	H14	107.715	H15	C6	H16	107.715
H17	C7	H18	107.715	H19	C8	H20	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/SDD Charges (e)

Number	Element	Mulliken
1	N	-0.062
2	N	-0.062
3	C	-0.391
4	C	-0.391
5	C	-0.391
6	C	-0.391
7	C	-0.391
8	C	-0.391
9	H	0.204
10	H	0.207
11	H	0.204
12	H	0.207
13	H	0.204
14	H	0.207
15	H	0.204
16	H	0.207
17	H	0.204
18	H	0.207
19	H	0.204
20	H	0.207

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	-45.636	0.000	0.000
y	0.000	-45.636	0.000
z	0.000	0.000	-59.648

Traceless
	x	y	z
x	7.006	0.000	0.000
y	0.000	7.006	0.000
z	0.000	0.000	-14.012

Polar
3z²-r²	-28.025
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	10.605	0.000	0.000
y	0.000	10.605	0.000
z	0.000	0.000	9.422

<r²> (average value of r²) Å²

<r²>	218.813
(<r²>)^1/2	14.792

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYPultrafine/SDD

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: B3LYPultrafine/SDD

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)