CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-345.321940
Energy at 298.15K	-345.339077
Nuclear repulsion energy	426.336513

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3040	2924	0.00
2	A₁'	1492	1434	0.00
3	A₁'	1351	1299	0.00
4	A₁'	973	936	0.00
5	A₁'	824	792	0.00
6	A₁'	606	583	0.00
7	A₁"	3062	2944	0.00
8	A₁"	1260	1211	0.00
9	A₁"	1020	981	0.00
10	A₁"	85	82	0.00
11	A₂'	3084	2966	0.00
12	A₂'	1192	1146	0.00
13	A₂'	806	775	0.00
14	A₂"	3027	2911	113.16
15	A₂"	1483	1426	7.50
16	A₂"	1378	1325	3.07
17	A₂"	1000	962	23.03
18	A₂"	776	746	64.92
19	E'	3090	2971	89.58
19	E'	3090	2971	89.58
20	E'	3034	2917	119.24
20	E'	3034	2917	119.28
21	E'	1485	1428	11.21
21	E'	1485	1428	11.21
22	E'	1352	1300	11.47
22	E'	1352	1300	11.46
23	E'	1319	1268	0.23
23	E'	1319	1268	0.23
24	E'	1092	1050	42.09
24	E'	1092	1050	42.09
25	E'	905	870	3.47
25	E'	905	870	3.47
26	E'	825	793	4.12
26	E'	825	793	4.12
27	E'	417	401	0.00
27	E'	417	401	0.00
28	E"	3064	2947	0.00
28	E"	3064	2947	0.00
29	E"	3026	2909	0.00
29	E"	3026	2909	0.00
30	E"	1473	1417	0.00
30	E"	1473	1417	0.00
31	E"	1343	1292	0.00
31	E"	1343	1292	0.00
32	E"	1322	1271	0.00
32	E"	1322	1271	0.00
33	E"	1204	1157	0.00
33	E"	1204	1157	0.00
34	E"	1050	1010	0.00
34	E"	1050	1010	0.00
35	E"	585	562	0.00
35	E"	585	562	0.00
36	E"	328	315	0.00
36	E"	328	315	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40141.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 38600.3 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 B3PW91/cc-pVTZ

A	B	C
0.08949	0.08420	0.08420

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.278
N2	0.000	0.000	-1.278
C3	0.000	1.375	0.778
C4	1.191	-0.687	0.778
C5	-1.191	-0.687	0.778
C6	0.000	1.375	-0.778
C7	-1.191	-0.687	-0.778
C8	1.191	-0.687	-0.778
H9	0.880	1.884	1.178
H10	-0.880	1.884	1.178
H11	1.191	-1.704	1.178
H12	2.071	-0.179	1.178
H13	-2.071	-0.179	1.178
H14	-1.191	-1.704	1.178
H15	-0.880	1.884	-1.178
H16	0.880	1.884	-1.178
H17	-1.191	-1.704	-1.178
H18	-2.071	-0.179	-1.178
H19	2.071	-0.179	-1.178
H20	1.191	-1.704	-1.178

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		2.5552	1.4629	1.4629	1.4629	2.4726	2.4726	2.4726	2.0816	2.0816	2.0816	2.0816	2.0816	2.0816	3.2177	3.2177	3.2177	3.2177	3.2177	3.2177
N2	2.5552		2.4726	2.4726	2.4726	1.4629	1.4629	1.4629	3.2177	3.2177	3.2177	3.2177	3.2177	3.2177	2.0816	2.0816	2.0816	2.0816	2.0816	2.0816
C3	1.4629	2.4726		2.3812	2.3812	1.5552	2.8441	2.8441	1.0930	1.0930	3.3256	2.6204	2.6204	3.3256	2.2043	2.2043	3.8372	3.2452	3.2452	3.8372
C4	1.4629	2.4726	2.3812		2.3812	2.8441	2.8441	1.5552	2.6204	3.3256	1.0930	1.0930	3.3256	2.6204	3.8372	3.2452	3.2452	3.8372	2.2043	2.2043
C5	1.4629	2.4726	2.3812	2.3812		2.8441	1.5552	2.8441	3.3256	2.6204	2.6204	3.3256	1.0930	1.0930	3.2452	3.8372	2.2043	2.2043	3.8372	3.2452
C6	2.4726	1.4629	1.5552	2.8441	2.8441		2.3812	2.3812	2.2043	2.2043	3.8372	3.2452	3.2452	3.8372	1.0930	1.0930	3.3256	2.6204	2.6204	3.3256
C7	2.4726	1.4629	2.8441	2.8441	1.5552	2.3812		2.3812	3.8372	3.2452	3.2452	3.8372	2.2043	2.2043	2.6204	3.3256	1.0930	1.0930	3.3256	2.6204
C8	2.4726	1.4629	2.8441	1.5552	2.8441	2.3812	2.3812		3.2452	3.8372	2.2043	2.2043	3.8372	3.2452	3.3256	2.6204	2.6204	3.3256	1.0930	1.0930
H9	2.0816	3.2177	1.0930	2.6204	3.3256	2.2043	3.8372	3.2452		1.7610	3.6013	2.3820	3.6013	4.1430	2.9416	2.3562	4.7662	4.3037	3.3505	4.3037
H10	2.0816	3.2177	1.0930	3.3256	2.6204	2.2043	3.2452	3.8372	1.7610		4.1430	3.6013	2.3820	3.6013	2.3562	2.9416	4.3037	3.3505	4.3037	4.7662
H11	2.0816	3.2177	3.3256	1.0930	2.6204	3.8372	3.2452	2.2043	3.6013	4.1430		1.7610	3.6013	2.3820	4.7662	4.3037	3.3505	4.3037	2.9416	2.3562
H12	2.0816	3.2177	2.6204	1.0930	3.3256	3.2452	3.8372	2.2043	2.3820	3.6013	1.7610		4.1430	3.6013	4.3037	3.3505	4.3037	4.7662	2.3562	2.9416
H13	2.0816	3.2177	2.6204	3.3256	1.0930	3.2452	2.2043	3.8372	3.6013	2.3820	3.6013	4.1430		1.7610	3.3505	4.3037	2.9416	2.3562	4.7662	4.3037
H14	2.0816	3.2177	3.3256	2.6204	1.0930	3.8372	2.2043	3.2452	4.1430	3.6013	2.3820	3.6013	1.7610		4.3037	4.7662	2.3562	2.9416	4.3037	3.3505
H15	3.2177	2.0816	2.2043	3.8372	3.2452	1.0930	2.6204	3.3256	2.9416	2.3562	4.7662	4.3037	3.3505	4.3037		1.7610	3.6013	2.3820	3.6013	4.1430
H16	3.2177	2.0816	2.2043	3.2452	3.8372	1.0930	3.3256	2.6204	2.3562	2.9416	4.3037	3.3505	4.3037	4.7662	1.7610		4.1430	3.6013	2.3820	3.6013
H17	3.2177	2.0816	3.8372	3.2452	2.2043	3.3256	1.0930	2.6204	4.7662	4.3037	3.3505	4.3037	2.9416	2.3562	3.6013	4.1430		1.7610	3.6013	2.3820
H18	3.2177	2.0816	3.2452	3.8372	2.2043	2.6204	1.0930	3.3256	4.3037	3.3505	4.3037	4.7662	2.3562	2.9416	2.3820	3.6013	1.7610		4.1430	3.6013
H19	3.2177	2.0816	3.2452	2.2043	3.8372	2.6204	3.3256	1.0930	3.3505	4.3037	2.9416	2.3562	4.7662	4.3037	3.6013	2.3820	3.6013	4.1430		1.7610
H20	3.2177	2.0816	3.8372	2.2043	3.2452	3.3256	2.6204	1.0930	4.3037	4.7662	2.3562	2.9416	4.3037	3.3505	4.1430	3.6013	2.3820	3.6013	1.7610

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.986	N1	C3	H9	108.195
N1	C3	H10	108.195	N1	C4	C8	109.986
N1	C4	H11	108.195	N1	C4	H12	108.195
N1	C5	C7	109.986	N1	C5	H13	108.195
N1	C5	H14	108.195	N2	C6	C3	109.986
N2	C6	H15	108.195	N2	C6	H16	108.195
N2	C7	C5	109.986	N2	C7	H17	108.195
N2	C7	H18	108.195	N2	C8	C4	109.986
N2	C8	H19	108.195	N2	C8	H20	108.195
C3	N1	C4	108.952	C3	N1	C5	108.952
C3	C6	H15	111.497	C3	C6	H16	111.497
C4	N1	C5	108.952	C4	C8	H19	111.497
C4	C8	H20	111.497	C5	C6	H15	101.577
C5	C6	H16	151.065	C6	N2	C7	108.952
C6	N2	C8	108.952	C6	C3	H9	111.497
C6	C3	H10	111.497	C7	N2	C8	108.952
C7	C5	H13	111.497	C7	C5	H14	111.497
C8	C4	H11	111.497	C8	C4	H12	111.497
H9	C3	H10	107.337	H11	C4	H12	107.337
H13	C5	H14	107.337	H15	C6	H16	107.337
H17	C7	H18	107.337	H19	C8	H20	107.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.177
2	N	-0.177
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.097
7	C	-0.097
8	C	-0.097
9	H	0.078
10	H	0.078
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.078
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.078
19	H	0.078
20	H	0.078

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	-46.919	0.000	0.000
y	0.000	-46.919	0.000
z	0.000	0.000	-57.300

Traceless
	x	y	z
x	5.191	0.000	0.000
y	0.000	5.191	0.000
z	0.000	0.000	-10.381

Polar
3z²-r²	-20.763
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	12.098	0.000	0.000
y	0.000	12.099	0.000
z	0.000	0.000	11.031

<r²> (average value of r²) Å²

<r²>	212.662
(<r²>)^1/2	14.583

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)