CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-291.970122
Energy at 298.15K	-291.987238
HF Energy	-291.970122
Nuclear repulsion energy	335.732300

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3031	52.08
2	A	3150	3011	0.54
3	A	3113	2976	0.27
4	A	3069	2933	8.23
5	A	2952	2822	214.30
6	A	1557	1488	12.65
7	A	1537	1469	1.79
8	A	1530	1463	1.30
9	A	1455	1390	15.52
10	A	1449	1385	4.53
11	A	1342	1283	1.63
12	A	1195	1142	10.31
13	A	1123	1074	3.54
14	A	1063	1016	5.71
15	A	831	794	1.46
16	A	752	719	11.96
17	A	434	415	5.29
18	A	293	280	2.05
19	A	183	175	1.32
20	A	83	80	0.00
21	E	3170	3030	18.23
21	E	3170	3030	18.22
22	E	3153	3014	68.58
22	E	3153	3014	68.59
23	E	3114	2977	20.10
23	E	3114	2977	20.10
24	E	3068	2933	31.36
24	E	3068	2933	31.36
25	E	2941	2811	24.13
25	E	2941	2811	24.13
26	E	1553	1485	10.97
26	E	1553	1485	10.97
27	E	1546	1478	0.86
27	E	1546	1478	0.86
28	E	1530	1462	3.55
28	E	1530	1462	3.55
29	E	1454	1390	16.69
29	E	1454	1390	16.69
30	E	1432	1368	6.60
30	E	1432	1368	6.59
31	E	1357	1297	25.82
31	E	1357	1297	25.82
32	E	1272	1216	26.25
32	E	1272	1216	26.25
33	E	1136	1086	10.33
33	E	1136	1086	10.33
34	E	1128	1078	24.19
34	E	1128	1078	24.20
35	E	961	918	0.97
35	E	961	918	0.97
36	E	827	791	5.11
36	E	827	791	5.12
37	E	482	461	3.43
37	E	482	461	3.43
38	E	313	299	0.43
38	E	313	299	0.43
39	E	213	203	0.05
39	E	213	203	0.05
40	E	78	74	0.24
40	E	78	74	0.24

Unscaled Zero Point Vibrational Energy (zpe) 45866.5 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 43843.8 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 PBE1PBE/6-31G

A	B	C
0.07672	0.07672	0.04442

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.074
C2	-0.335	1.377	0.458
C3	-1.025	-0.979	0.458
C4	1.360	-0.398	0.458
C5	0.301	2.415	-0.459
C6	-2.242	-0.947	-0.459
C7	1.941	-1.468	-0.459
H8	-1.424	1.482	0.403
H9	-0.059	1.577	1.513
H10	-0.571	-1.974	0.403
H11	-1.336	-0.839	1.513
H12	1.995	0.493	0.403
H13	1.395	-0.737	1.513
H14	1.395	2.374	-0.428
H15	-0.013	2.241	-1.492
H16	0.000	3.427	-0.163
H17	-2.754	0.021	-0.428
H18	-1.934	-1.131	-1.492
H19	-2.968	-1.713	-0.163
H20	1.359	-2.395	-0.428
H21	1.947	-1.109	-1.492
H22	2.968	-1.713	-0.163

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
N1		1.4682	1.4682	1.4682	2.4915	2.4915	2.4915	2.0812	2.1361	2.0812	2.1361	2.0812	2.1361	2.7990	2.7335	3.4352	2.7990	2.7335	3.4352	2.7990	2.7335	3.4352
C2	1.4682		2.4542	2.4542	1.5244	3.1428	3.7572	1.0952	1.1091	3.3595	2.6507	2.4932	2.9288	2.1850	2.1573	2.1685	2.9105	3.5566	4.1067	4.2286	3.8977	4.5658
C3	1.4682	2.4542		2.4542	3.7572	1.5244	3.1428	2.4932	2.9288	1.0952	1.1091	3.3595	2.6507	4.2286	3.8977	4.5658	2.1850	2.1573	2.1685	2.9105	3.5566	4.1067
C4	1.4682	2.4542	2.4542		3.1428	3.7572	1.5244	3.3595	2.6507	2.4932	2.9288	1.0952	1.1091	2.9105	3.5566	4.1067	4.2286	3.8977	4.5658	2.1850	2.1573	2.1685
C5	2.4915	1.5244	3.7572	3.1428		4.2159	4.2159	2.1422	2.1728	4.5573	4.1427	2.7038	3.8765	1.0955	1.0940	1.0959	3.8811	4.3176	5.2743	4.9256	4.0251	4.9243
C6	2.4915	3.1428	1.5244	3.7572	4.2159		4.2159	2.7038	3.8765	2.1422	2.1728	4.5573	4.1427	4.9256	4.0251	4.9243	1.0955	1.0940	1.0959	3.8811	4.3176	5.2743
C7	2.4915	3.7572	3.1428	1.5244	4.2159	4.2159		4.5573	4.1427	2.7038	3.8765	2.1422	2.1728	3.8811	4.3176	5.2743	4.9256	4.0251	4.9243	1.0955	1.0940	1.0959
H8	2.0812	1.0952	2.4932	3.3595	2.1422	2.7038	4.5573		1.7625	3.5594	2.5745	3.5594	3.7557	3.0715	2.4817	2.4765	2.1427	3.2678	3.5933	4.8438	4.6547	5.4606
H9	2.1361	1.1091	2.9288	2.6507	2.1728	3.8765	4.1427	1.7625		3.7557	2.7333	2.5745	2.7333	2.5530	3.0782	2.4973	3.6676	4.4592	4.7010	4.6428	4.5024	4.7748
H10	2.0812	3.3595	1.0952	2.4932	4.5573	2.1422	2.7038	3.5594	3.7557		1.7625	3.5594	2.5745	4.8438	4.6547	5.4606	3.0715	2.4817	2.4765	2.1427	3.2678	3.5933
H11	2.1361	2.6507	1.1091	2.9288	4.1427	2.1728	3.8765	2.5745	2.7333	1.7625		3.7557	2.7333	4.6428	4.5024	4.7748	2.5530	3.0782	2.4973	3.6676	4.4592	4.7010
H12	2.0812	2.4932	3.3595	1.0952	2.7038	4.5573	2.1422	3.5594	2.5745	3.5594	3.7557		1.7625	2.1427	3.2678	3.5933	4.8438	4.6547	5.4606	3.0715	2.4817	2.4765
H13	2.1361	2.9288	2.6507	1.1091	3.8765	4.1427	2.1728	3.7557	2.7333	2.5745	2.7333	1.7625		3.6676	4.4592	4.7010	4.6428	4.5024	4.7748	2.5530	3.0782	2.4973
H14	2.7990	2.1850	4.2286	2.9105	1.0955	4.9256	3.8811	3.0715	2.5530	4.8438	4.6428	2.1427	3.6676		1.7697	1.7676	4.7695	4.9501	5.9844	4.7695	3.6839	4.3879
H15	2.7335	2.1573	3.8977	3.5566	1.0940	4.0251	4.3176	2.4817	3.0782	4.6547	4.5024	3.2678	4.4592	1.7697		1.7815	3.6839	3.8810	5.1121	4.9501	3.8810	5.1270
H16	3.4352	2.1685	4.5658	4.1067	1.0959	4.9243	5.2743	2.4765	2.4973	5.4606	4.7748	3.5933	4.7010	1.7676	1.7815		4.3879	5.1270	5.9357	5.9844	5.1121	5.9357
H17	2.7990	2.9105	2.1850	4.2286	3.8811	1.0955	4.9256	2.1427	3.6676	3.0715	2.5530	4.8438	4.6428	4.7695	3.6839	4.3879		1.7697	1.7676	4.7695	4.9501	5.9844
H18	2.7335	3.5566	2.1573	3.8977	4.3176	1.0940	4.0251	3.2678	4.4592	2.4817	3.0782	4.6547	4.5024	4.9501	3.8810	5.1270	1.7697		1.7815	3.6839	3.8810	5.1121
H19	3.4352	4.1067	2.1685	4.5658	5.2743	1.0959	4.9243	3.5933	4.7010	2.4765	2.4973	5.4606	4.7748	5.9844	5.1121	5.9357	1.7676	1.7815		4.3879	5.1270	5.9357
H20	2.7990	4.2286	2.9105	2.1850	4.9256	3.8811	1.0955	4.8438	4.6428	2.1427	3.6676	3.0715	2.5530	4.7695	4.9501	5.9844	4.7695	3.6839	4.3879		1.7697	1.7676
H21	2.7335	3.8977	3.5566	2.1573	4.0251	4.3176	1.0940	4.6547	4.5024	3.2678	4.4592	2.4817	3.0782	3.6839	3.8810	5.1121	4.9501	3.8810	5.1270	1.7697		1.7815
H22	3.4352	4.5658	4.1067	2.1685	4.9243	5.2743	1.0959	5.4606	4.7748	3.5933	4.7010	2.4765	2.4973	4.3879	5.1270	5.9357	5.9844	5.1121	5.9357	1.7676	1.7815

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.713	N1	C2	H8	107.678
N1	C2	H9	111.195	N1	C3	C6	112.713
N1	C3	H10	107.678	N1	C3	H11	111.195
N1	C4	C7	112.713	N1	C4	H12	107.678
N1	C4	H13	111.195	C2	N1	C3	113.398
C2	N1	C4	113.398	C2	C5	H14	111.982
C2	C5	H15	109.860	C2	C5	H16	110.630
C3	N1	C4	113.398	C3	C6	H17	111.982
C3	C6	H18	109.860	C3	C6	H19	110.630
C4	C7	H20	111.982	C4	C7	H21	109.860
C4	C7	H22	110.630	C5	C2	H8	108.611
C5	C2	H9	110.187	C6	C3	H10	108.611
C6	C3	H11	110.187	C7	C4	H12	108.611
C7	C4	H13	110.187	H8	C2	H9	106.177
H10	C3	H11	106.177	H12	C4	H13	106.177
H14	C5	H15	107.856	H14	C5	H16	107.528
H15	C5	H16	108.879	H17	C6	H18	107.856
H17	C6	H19	107.528	H18	C6	H19	108.879
H20	C7	H21	107.856	H20	C7	H22	107.528
H21	C7	H22	108.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.467
2	C	-0.170
3	C	-0.170
4	C	-0.170
5	C	-0.476
6	C	-0.476
7	C	-0.476
8	H	0.168
9	H	0.138
10	H	0.168
11	H	0.138
12	H	0.168
13	H	0.138
14	H	0.162
15	H	0.177
16	H	0.156
17	H	0.162
18	H	0.177
19	H	0.156
20	H	0.162
21	H	0.177
22	H	0.156

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	0.647	0.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.784	0.000	0.000
y	0.000	-45.784	0.000
z	0.000	0.000	-48.377

Traceless
	x	y	z
x	1.297	0.000	0.000
y	0.000	1.297	0.000
z	0.000	0.000	-2.593

Polar
3z²-r²	-5.187
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	11.257	-0.000	0.000
y	-0.000	11.256	0.000
z	0.000	0.000	9.504

<r²> (average value of r²) Å²

<r²>	287.365
(<r²>)^1/2	16.952

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBE1PBE/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 C6H15N (triethylamine)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)