CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-292.012639
Energy at 298.15K	-292.029508
HF Energy	-292.012639
Nuclear repulsion energy	334.626387

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3035	50.16
2	A	3060	3018	0.00
3	A	3018	2976	0.16
4	A	2986	2945	8.60
5	A	2855	2816	200.65
6	A	1478	1458	8.49
7	A	1454	1435	3.09
8	A	1446	1426	0.25
9	A	1381	1363	15.12
10	A	1360	1341	0.06
11	A	1281	1263	2.34
12	A	1136	1121	9.51
13	A	1058	1044	2.09
14	A	1010	996	7.75
15	A	791	780	0.24
16	A	733	723	11.19
17	A	423	417	2.90
18	A	298	294	1.19
19	A	182	180	0.57
20	A	84	83	0.02
21	E	3076	3034	11.92
21	E	3076	3034	11.91
22	E	3062	3020	60.17
22	E	3062	3020	60.17
23	E	3019	2977	24.33
23	E	3019	2977	24.33
24	E	2986	2945	27.35
24	E	2986	2945	27.35
25	E	2843	2804	22.61
25	E	2843	2804	22.60
26	E	1472	1452	3.17
26	E	1472	1452	3.17
27	E	1463	1443	2.64
27	E	1463	1443	2.64
28	E	1446	1427	0.80
28	E	1446	1427	0.80
29	E	1377	1358	20.39
29	E	1377	1358	20.39
30	E	1348	1330	3.39
30	E	1348	1330	3.39
31	E	1288	1270	26.67
31	E	1288	1270	26.67
32	E	1201	1185	22.50
32	E	1201	1185	22.50
33	E	1073	1058	11.66
33	E	1073	1058	11.66
34	E	1065	1051	21.27
34	E	1065	1051	21.27
35	E	911	898	1.16
35	E	911	898	1.16
36	E	779	768	3.71
36	E	779	768	3.71
37	E	464	458	2.73
37	E	464	458	2.73
38	E	301	297	0.30
38	E	301	297	0.30
39	E	212	209	0.03
39	E	212	209	0.03
40	E	84	83	0.21
40	E	84	83	0.21

Unscaled Zero Point Vibrational Energy (zpe) 44023.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 43420.8 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 PBEPBE/6-31G**

A	B	C
0.07638	0.07638	0.04363

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.007
C2	0.340	1.362	-0.434
C3	1.009	-0.975	-0.434
C4	-1.349	-0.387	-0.434
C5	-0.315	2.449	0.422
C6	2.279	-0.952	0.422
C7	-1.964	-1.497	0.422
H8	1.434	1.476	-0.360
H9	0.088	1.516	-1.512
H10	0.561	-1.980	-0.360
H11	1.269	-0.835	-1.512
H12	-1.996	0.504	-0.360
H13	-1.357	-0.681	-1.512
H14	-1.416	2.418	0.369
H15	-0.025	2.330	1.478
H16	0.000	3.449	0.080
H17	2.802	0.017	0.369
H18	2.031	-1.143	1.478
H19	2.987	-1.725	0.080
H20	-1.386	-2.435	0.369
H21	-2.005	-1.187	1.478
H22	-2.987	-1.725	0.080

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		1.4713	1.4713	1.4713	2.5041	2.5041	2.5041	2.0908	2.1478	2.0908	2.1478	2.0908	2.1478	2.8249	2.7554	3.4500	2.8249	2.7554	3.4500	2.8249	2.7554	3.4500
C2	1.4713		2.4312	2.4312	1.5309	3.1377	3.7702	1.1028	1.1174	3.3503	2.6169	2.4892	2.8664	2.2004	2.1736	2.1764	2.9176	3.5759	4.0986	4.2471	3.9561	4.5672
C3	1.4713	2.4312		2.4312	3.7702	1.5309	3.1377	2.4892	2.8664	1.1028	1.1174	3.3503	2.6169	4.2471	3.9561	4.5672	2.2004	2.1736	2.1764	2.9176	3.5759	4.0986
C4	1.4713	2.4312	2.4312		3.1377	3.7702	1.5309	3.3503	2.6169	2.4892	2.8664	1.1028	1.1174	2.9176	3.5759	4.0986	4.2471	3.9561	4.5672	2.2004	2.1736	2.1764
C5	2.5041	1.5309	3.7702	3.1377		4.2775	4.2775	2.1489	2.1845	4.5828	4.1267	2.6872	3.8244	1.1025	1.1013	1.1025	3.9535	4.4185	5.3332	5.0005	4.1468	4.9679
C6	2.5041	3.1377	1.5309	3.7702	4.2775		4.2775	2.6872	3.8244	2.1489	2.1845	4.5827	4.1267	5.0005	4.1468	4.9679	1.1025	1.1013	1.1025	3.9535	4.4185	5.3332
C7	2.5041	3.7702	3.1377	1.5309	4.2775	4.2775		4.5828	4.1267	2.6872	3.8244	2.1489	2.1845	3.9535	4.4185	5.3332	5.0005	4.1468	4.9679	1.1025	1.1013	1.1025
H8	2.0908	1.1028	2.4892	3.3503	2.1489	2.6872	4.5828		1.7718	3.5651	2.5872	3.5651	3.7113	3.0887	2.4973	2.4785	2.1284	3.2549	3.5848	4.8767	4.7224	5.4762
H9	2.1478	1.1174	2.8664	2.6169	2.1845	3.8244	4.1267	1.7718		3.7113	2.6301	2.5872	2.6301	2.5716	3.1002	2.5058	3.6256	4.4473	4.6300	4.6173	4.5415	4.7427
H10	2.0908	3.3503	1.1028	2.4892	4.5828	2.1489	2.6872	3.5651	3.7113		1.7718	3.5651	2.5872	4.8767	4.7224	5.4762	3.0887	2.4973	2.4785	2.1284	3.2549	3.5848
H11	2.1478	2.6169	1.1174	2.8664	4.1267	2.1845	3.8244	2.5872	2.6301	1.7718		3.7113	2.6301	4.6173	4.5415	4.7427	2.5716	3.1002	2.5058	3.6256	4.4473	4.6300
H12	2.0908	2.4892	3.3503	1.1028	2.6872	4.5827	2.1489	3.5651	2.5872	3.5651	3.7113		1.7718	2.1284	3.2549	3.5848	4.8767	4.7224	5.4762	3.0887	2.4973	2.4785
H13	2.1478	2.8664	2.6169	1.1174	3.8244	4.1267	2.1845	3.7113	2.6301	2.5872	2.6301	1.7718		3.6256	4.4473	4.6300	4.6173	4.5415	4.7427	2.5716	3.1002	2.5058
H14	2.8249	2.2004	4.2471	2.9176	1.1025	5.0005	3.9535	3.0887	2.5716	4.8767	4.6173	2.1284	3.6256		1.7802	1.7755	4.8525	5.0778	6.0519	4.8525	3.8169	4.4396
H15	2.7554	2.1736	3.9561	3.5759	1.1013	4.1468	4.4185	2.4973	3.1002	4.7224	4.5415	3.2549	4.4473	1.7802		1.7905	3.8169	4.0363	5.2411	5.0778	4.0362	5.2121
H16	3.4500	2.1764	4.5672	4.0986	1.1025	4.9679	5.3332	2.4785	2.5058	5.4762	4.7427	3.5848	4.6300	1.7755	1.7905		4.4396	5.2121	5.9742	6.0519	5.2411	5.9742
H17	2.8249	2.9176	2.2004	4.2471	3.9535	1.1025	5.0005	2.1284	3.6256	3.0887	2.5716	4.8767	4.6173	4.8525	3.8169	4.4396		1.7802	1.7755	4.8525	5.0778	6.0519
H18	2.7554	3.5759	2.1736	3.9561	4.4185	1.1013	4.1468	3.2549	4.4473	2.4973	3.1002	4.7224	4.5415	5.0778	4.0363	5.2121	1.7802		1.7905	3.8169	4.0363	5.2411
H19	3.4500	4.0986	2.1764	4.5672	5.3332	1.1025	4.9679	3.5848	4.6300	2.4785	2.5058	5.4762	4.7427	6.0519	5.2411	5.9742	1.7755	1.7905		4.4396	5.2121	5.9742
H20	2.8249	4.2471	2.9176	2.2004	5.0005	3.9535	1.1025	4.8767	4.6173	2.1284	3.6256	3.0887	2.5716	4.8525	5.0778	6.0519	4.8525	3.8169	4.4396		1.7802	1.7755
H21	2.7554	3.9561	3.5759	2.1736	4.1468	4.4185	1.1013	4.7224	4.5415	3.2549	4.4473	2.4973	3.1002	3.8169	4.0362	5.2411	5.0778	4.0363	5.2121	1.7802		1.7905
H22	3.4500	4.5672	4.0986	2.1764	4.9679	5.3332	1.1025	5.4762	4.7427	3.5848	4.6300	2.4785	2.5058	4.4396	5.2121	5.9742	6.0519	5.2411	5.9742	1.7755	1.7905

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.029	N1	C2	H8	107.773
N1	C2	H9	111.397	N1	C3	C6	113.029
N1	C3	H10	107.773	N1	C3	H11	111.398
N1	C4	C7	113.029	N1	C4	H12	107.773
N1	C4	H13	111.398	C2	N1	C3	111.417
C2	N1	C4	111.417	C2	C5	H14	112.331
C2	C5	H15	110.266	C2	C5	H16	110.417
C3	N1	C4	111.417	C3	C6	H17	112.331
C3	C6	H18	110.266	C3	C6	H19	110.417
C4	C7	H20	112.331	C4	C7	H21	110.266
C4	C7	H22	110.417	C5	C2	H8	108.260
C5	C2	H9	110.170	C6	C3	H10	108.260
C6	C3	H11	110.170	C7	C4	H12	108.260
C7	C4	H13	110.170	H8	C2	H9	105.878
H10	C3	H11	105.878	H12	C4	H13	105.878
H14	C5	H15	107.759	H14	C5	H16	107.262
H15	C5	H16	108.673	H17	C6	H18	107.759
H17	C6	H19	107.262	H18	C6	H19	108.673
H20	C7	H21	107.759	H20	C7	H22	107.262
H21	C7	H22	108.673

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.360
2	C	-0.079
3	C	-0.079
4	C	-0.079
5	C	-0.364
6	C	-0.364
7	C	-0.364
8	H	0.111
9	H	0.086
10	H	0.111
11	H	0.086
12	H	0.111
13	H	0.086
14	H	0.120
15	H	0.132
16	H	0.115
17	H	0.120
18	H	0.132
19	H	0.115
20	H	0.120
21	H	0.132
22	H	0.115

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	-0.461	0.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.898	0.000	0.000
y	0.000	-45.898	0.000
z	0.000	0.000	-48.383

Traceless
	x	y	z
x	1.242	0.000	0.000
y	0.000	1.242	0.000
z	0.000	0.000	-2.484

Polar
3z²-r²	-4.969
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	12.113	0.000	0.000
y	0.000	12.113	0.000
z	0.000	0.000	9.996

<r²> (average value of r²) Å²

<r²>	290.397
(<r²>)^1/2	17.041

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)