CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-292.228651
Energy at 298.15K	-292.245587
HF Energy	-292.228651
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3018	70.29
2	A	3062	3002	2.48
3	A	3036	2977	0.09
4	A	2993	2935	11.00
5	A	2871	2815	235.50
6	A	1517	1487	7.02
7	A	1494	1464	1.62
8	A	1486	1457	0.66
9	A	1415	1387	14.66
10	A	1398	1370	0.19
11	A	1311	1285	2.40
12	A	1160	1137	8.24
13	A	1081	1060	3.42
14	A	1010	991	4.97
15	A	805	789	0.16
16	A	736	721	11.71
17	A	433	425	3.13
18	A	303	297	1.25
19	A	187	183	0.59
20	A	83	82	0.01
21	E	3079	3018	32.07
21	E	3079	3018	32.09
22	E	3066	3006	78.92
22	E	3066	3006	78.91
23	E	3035	2975	23.05
23	E	3035	2975	23.12
24	E	2993	2934	37.08
24	E	2993	2934	37.05
25	E	2857	2801	24.34
25	E	2857	2801	24.35
26	E	1512	1482	2.78
26	E	1512	1482	2.78
27	E	1502	1473	1.26
27	E	1502	1473	1.26
28	E	1486	1457	1.28
28	E	1486	1457	1.29
29	E	1413	1385	17.17
29	E	1413	1385	17.16
30	E	1384	1357	7.80
30	E	1384	1357	7.81
31	E	1314	1288	27.08
31	E	1314	1288	27.07
32	E	1221	1197	21.20
32	E	1221	1197	21.20
33	E	1091	1069	5.14
33	E	1091	1069	5.14
34	E	1069	1048	35.15
34	E	1069	1048	35.16
35	E	919	901	1.48
35	E	919	901	1.48
36	E	795	779	3.95
36	E	795	779	3.95
37	E	470	461	2.29
37	E	470	460	2.29
38	E	313	307	0.30
38	E	313	307	0.30
39	E	215	211	0.03
39	E	215	211	0.03
40	E	75	74	0.19
40	E	75	74	0.19

Unscaled Zero Point Vibrational Energy (zpe) 44535.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 43662.8 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 B97D3/6-31G*

A	B	C
0.07642	0.07642	0.04398

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.015
C2	-0.332	1.365	0.450
C3	-1.016	-0.970	0.450
C4	1.348	-0.395	0.450
C5	0.302	2.438	-0.441
C6	-2.263	-0.958	-0.441
C7	1.961	-1.480	-0.441
H8	-1.424	1.478	0.404
H9	-0.049	1.531	1.514
H10	-0.569	-1.972	0.404
H11	-1.301	-0.808	1.514
H12	1.992	0.494	0.404
H13	1.351	-0.723	1.514
H14	1.400	2.398	-0.420
H15	-0.020	2.300	-1.482
H16	0.000	3.442	-0.106
H17	-2.777	0.014	-0.420
H18	-1.982	-1.167	-1.482
H19	-2.981	-1.721	-0.106
H20	1.377	-2.412	-0.420
H21	2.002	-1.133	-1.482
H22	2.981	-1.721	-0.106

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		1.4708	1.4708	1.4708	2.4989	2.4989	2.4989	2.0890	2.1431	2.0890	2.1431	2.0890	2.1431	2.8111	2.7447	3.4444	2.8111	2.7447	3.4444	2.8111	2.7447	3.4444
C2	1.4708		2.4335	2.4335	1.5320	3.1493	3.7614	1.0987	1.1132	3.3461	2.6068	2.4825	2.8847	2.1965	2.1693	2.1758	2.9263	3.5877	4.1053	4.2360	3.9269	4.5619
C3	1.4708	2.4335		2.4335	3.7614	1.5320	3.1493	2.4825	2.8847	1.0987	1.1132	3.3461	2.6068	4.2360	3.9269	4.5619	2.1965	2.1693	2.1758	2.9263	3.5877	4.1053
C4	1.4708	2.4335	2.4335		3.1493	3.7614	1.5320	3.3461	2.6068	2.4825	2.8847	1.0987	1.1132	2.9263	3.5877	4.1053	4.2360	3.9269	4.5619	2.1965	2.1693	2.1758
C5	2.4989	1.5320	3.7614	3.1493		4.2554	4.2554	2.1476	2.1838	4.5742	4.1148	2.7115	3.8618	1.0996	1.0988	1.1005	3.9192	4.3933	5.3094	4.9680	4.0898	4.9590
C6	2.4989	3.1493	1.5320	3.7614	4.2554		4.2554	2.7115	3.8618	2.1476	2.1838	4.5742	4.1148	4.9680	4.0898	4.9590	1.0996	1.0988	1.1005	3.9192	4.3933	5.3094
C7	2.4989	3.7614	3.1493	1.5320	4.2554	4.2554		4.5742	4.1148	2.7115	3.8618	2.1476	2.1838	3.9192	4.3933	5.3094	4.9680	4.0898	4.9590	1.0996	1.0988	1.1005
H8	2.0890	1.0987	2.4825	3.3461	2.1476	2.7115	4.5742		1.7675	3.5550	2.5450	3.5550	3.7113	3.0822	2.4905	2.4787	2.1577	3.2970	3.5949	4.8638	4.7021	5.4681
H9	2.1431	1.1132	2.8847	2.6068	2.1838	3.8618	4.1148	1.7675		3.7113	2.6529	2.5450	2.6529	2.5679	3.0938	2.5064	3.6718	4.4715	4.6686	4.6173	4.5035	4.7314
H10	2.0890	3.3461	1.0987	2.4825	4.5742	2.1476	2.7115	3.5550	3.7113		1.7675	3.5550	2.5450	4.8638	4.7021	5.4681	3.0822	2.4905	2.4787	2.1577	3.2970	3.5949
H11	2.1431	2.6068	1.1132	2.8847	4.1148	2.1838	3.8618	2.5450	2.6529	1.7675		3.7113	2.6529	4.6173	4.5035	4.7314	2.5679	3.0938	2.5064	3.6718	4.4715	4.6686
H12	2.0890	2.4825	3.3461	1.0987	2.7115	4.5742	2.1476	3.5550	2.5450	3.5550	3.7113		1.7675	2.1577	3.2970	3.5949	4.8638	4.7021	5.4681	3.0822	2.4905	2.4787
H13	2.1431	2.8847	2.6068	1.1132	3.8618	4.1148	2.1838	3.7113	2.6529	2.5450	2.6529	1.7675		3.6718	4.4715	4.6686	4.6173	4.5035	4.7314	2.5679	3.0938	2.5064
H14	2.8111	2.1965	4.2360	2.9263	1.0996	4.9680	3.9192	3.0822	2.5679	4.8638	4.6173	2.1577	3.6718		1.7769	1.7745	4.8105	5.0284	6.0222	4.8105	3.7362	4.4235
H15	2.7447	2.1693	3.9269	3.5877	1.0988	4.0898	4.3933	2.4905	3.0938	4.7021	4.5035	3.2970	4.4715	1.7769		1.7884	3.7362	3.9840	5.1798	5.0284	3.9840	5.2030
H16	3.4444	2.1758	4.5619	4.1053	1.1005	4.9590	5.3094	2.4787	2.5064	5.4681	4.7314	3.5949	4.6686	1.7745	1.7884		4.4235	5.2030	5.9622	6.0222	5.1798	5.9622
H17	2.8111	2.9263	2.1965	4.2360	3.9192	1.0996	4.9680	2.1577	3.6718	3.0822	2.5679	4.8638	4.6173	4.8105	3.7362	4.4235		1.7769	1.7745	4.8105	5.0284	6.0222
H18	2.7447	3.5877	2.1693	3.9269	4.3933	1.0988	4.0898	3.2970	4.4715	2.4905	3.0938	4.7021	4.5035	5.0284	3.9840	5.2030	1.7769		1.7884	3.7362	3.9840	5.1798
H19	3.4444	4.1053	2.1758	4.5619	5.3094	1.1005	4.9590	3.5949	4.6686	2.4787	2.5064	5.4681	4.7314	6.0222	5.1798	5.9622	1.7745	1.7884		4.4235	5.2030	5.9622
H20	2.8111	4.2360	2.9263	2.1965	4.9680	3.9192	1.0996	4.8638	4.6173	2.1577	3.6718	3.0822	2.5679	4.8105	5.0284	6.0222	4.8105	3.7362	4.4235		1.7769	1.7745
H21	2.7447	3.9269	3.5877	2.1693	4.0898	4.3933	1.0988	4.7021	4.5035	3.2970	4.4715	2.4905	3.0938	3.7362	3.9840	5.1798	5.0284	3.9840	5.2030	1.7769		1.7884
H22	3.4444	4.5619	4.1053	2.1758	4.9590	5.3094	1.1005	5.4681	4.7314	3.5949	4.6686	2.4787	2.5064	4.4235	5.2030	5.9622	6.0222	5.1798	5.9622	1.7745	1.7884

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.631	N1	C2	H8	107.902
N1	C2	H9	111.321	N1	C3	C6	112.631
N1	C3	H10	107.902	N1	C3	H11	111.321
N1	C4	C7	112.631	N1	C4	H12	107.902
N1	C4	H13	111.321	C2	N1	C3	111.640
C2	N1	C4	111.640	C2	C5	H14	112.120
C2	C5	H15	109.998	C2	C5	H16	110.412
C3	N1	C4	111.640	C3	C6	H17	112.120
C3	C6	H18	109.998	C3	C6	H19	110.412
C4	C7	H20	112.120	C4	C7	H21	109.998
C4	C7	H22	110.412	C5	C2	H8	108.318
C5	C2	H9	110.291	C6	C3	H10	108.318
C6	C3	H11	110.291	C7	C4	H12	108.318
C7	C4	H13	110.291	H8	C2	H9	106.088
H10	C3	H11	106.088	H12	C4	H13	106.088
H14	C5	H15	107.857	H14	C5	H16	107.527
H15	C5	H16	108.819	H17	C6	H18	107.857
H17	C6	H19	107.527	H18	C6	H19	108.819
H20	C7	H21	107.857	H20	C7	H22	107.527
H21	C7	H22	108.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.355
2	C	-0.136
3	C	-0.136
4	C	-0.136
5	C	-0.452
6	C	-0.452
7	C	-0.452
8	H	0.143
9	H	0.114
10	H	0.143
11	H	0.114
12	H	0.143
13	H	0.114
14	H	0.150
15	H	0.158
16	H	0.142
17	H	0.150
18	H	0.158
19	H	0.142
20	H	0.150
21	H	0.158
22	H	0.142

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All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)