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	hartrees
Energy at 0K	-249.060656
Energy at 298.15K	-249.072396
Nuclear repulsion energy	240.897355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3400	0.20
2	A	3309	3007	43.52
3	A	3282	2982	15.83
4	A	3216	2921	65.30
5	A	3195	2903	45.00
6	A	3183	2892	91.29
7	A	3165	2876	22.11
8	A	3148	2860	59.33
9	A	3136	2849	46.60
10	A	1861	1691	1.64
11	A	1632	1483	10.05
12	A	1622	1473	1.66
13	A	1609	1462	3.09
14	A	1601	1454	2.85
15	A	1534	1394	1.18
16	A	1525	1385	11.83
17	A	1493	1356	4.33
18	A	1469	1334	0.26
19	A	1439	1308	0.92
20	A	1363	1239	4.83
21	A	1309	1190	17.49
22	A	1294	1175	5.01
23	A	1227	1115	19.71
24	A	1209	1099	2.65
25	A	1118	1016	2.68
26	A	1113	1011	0.87
27	A	1088	988	11.84
28	A	1063	966	11.97
29	A	976	887	14.67
30	A	950	863	4.60
31	A	911	828	36.24
32	A	874	794	64.66
33	A	820	745	41.20
34	A	718	652	21.94
35	A	565	513	0.95
36	A	519	471	0.67
37	A	433	393	0.91
38	A	312	283	8.16
39	A	186	169	1.75

Atom	x (Å)	y (Å)	z (Å)
H1	-1.492	2.022	0.134
C2	-0.825	1.177	0.058
H3	0.872	2.369	-0.090
C4	0.476	1.367	-0.050
H5	2.312	0.431	0.526
H6	1.851	0.134	-1.127
C7	1.457	0.222	-0.115
H8	0.673	-1.097	1.392
H9	1.407	-1.939	0.051
C10	0.787	-1.087	0.311
H11	-2.302	-0.234	-0.576
H12	-1.838	-0.394	1.090
C13	-1.447	-0.199	0.093
H14	-0.448	-1.299	-1.270
N15	-0.532	-1.268	-0.274

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0786	2.3996	2.0821	4.1418	4.0411	3.4638	3.9996	4.9090	3.8591	2.4996	2.6218	2.2221	3.7536	3.4515
C2	1.0786		2.0790	1.3194	3.2584	3.1076	2.4803	3.0324	3.8332	2.7914	2.1384	2.1357	1.5107	2.8353	2.4853
H3	2.3996	2.0790		1.0780	2.4917	2.6513	2.2252	3.7746	4.3430	3.4801	4.1328	4.0461	3.4646	4.0726	3.9027
C4	2.0821	1.3194	1.0780		2.1396	2.1383	1.5092	2.8616	3.4358	2.4999	3.2486	3.1235	2.4838	3.0738	2.8300
H5	4.1418	3.2584	2.4917	2.1396		1.7415	1.0880	2.4023	2.5804	2.1618	4.7892	4.2683	3.8352	3.7187	3.4072
H6	4.0411	3.1076	2.6513	2.1383	1.7415		1.0904	3.0418	2.4254	2.1663	4.2050	4.3366	3.5318	2.7124	2.8935
C7	3.4638	2.4803	2.2252	1.5092	1.0880	1.0904		2.1506	2.1678	1.5310	3.8141	3.5621	2.9413	2.6974	2.4902
H8	3.9996	3.0324	3.7746	2.8616	2.4023	3.0418	2.1506		1.7455	1.0870	3.6694	2.6243	2.6429	2.8952	2.0626
H9	4.9090	3.8332	4.3430	3.4358	2.5804	2.4254	2.1678	1.7455		1.0850	4.1293	3.7408	3.3420	2.3649	2.0768
C10	3.8591	2.7914	3.4801	2.4999	2.1618	2.1663	1.5310	1.0870	1.0850		3.3249	2.8245	2.4136	2.0173	1.4540
H11	2.4996	2.1384	4.1328	3.2486	4.7892	4.2050	3.8141	3.6694	4.1293	3.3249		1.7374	1.0861	2.2478	2.0720
H12	2.6218	2.1357	4.0461	3.1235	4.2683	4.3366	3.5621	2.6243	3.7408	2.8245	1.7374		1.0894	2.8850	2.0809
C13	2.2221	1.5107	3.4646	2.4838	3.8352	3.5318	2.9413	2.6429	3.3420	2.4136	1.0861	1.0894		2.0160	1.4538
H14	3.7536	2.8353	4.0726	3.0738	3.7187	2.7124	2.6974	2.8952	2.3649	2.0173	2.2478	2.8850	2.0160		1.0004
N15	3.4515	2.4853	3.9027	2.8300	3.4072	2.8935	2.4902	2.0626	2.0768	1.4540	2.0720	2.0809	1.4538	1.0004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.180	H1	C2	C13	117.249
C2	C4	H3	119.925	C2	C4	C7	122.390
C2	C13	H11	109.788	C2	C13	H12	109.379
C2	C13	N15	113.921	H3	C4	C7	117.684
C4	C2	C13	122.569	C4	C7	H5	109.882
C4	C7	H6	109.632	C4	C7	C10	110.630
H5	C7	H6	106.150	H5	C7	C10	110.122
H6	C7	C10	110.327	C7	C10	H8	109.291
C7	C10	H9	110.777	C7	C10	N15	113.048
H8	C10	H9	106.956	H8	C10	N15	107.650
H9	C10	N15	108.893	C10	N15	C13	112.205
C10	N15	H14	109.151	H11	C13	H12	106.003
H11	C13	N15	108.467	H12	C13	N15	108.977
C13	N15	H14	109.062

All results from a given calculation for C₅H₉N (1,2,3,6-Tetrahydropyridine)

using model chemistry: HF/6-311G**

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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Number	Element	Mulliken
1	H	0.093
2	C	-0.185
3	H	0.096
4	C	-0.136
5	H	0.099
6	H	0.094
7	C	-0.159
8	H	0.099
9	H	0.099
10	C	-0.049
11	H	0.099
12	H	0.108
13	C	0.036
14	H	0.174
15	N	-0.468

	x	y	z	Total
	0.497	0.804	-0.482	1.060
CHELPG
AIM
ESP

	x	y	z
x	10.413	0.005	-0.232
y	0.005	8.108	0.032
z	-0.232	0.032	6.647

<r²>	146.226
(<r²>)^1/2	12.092

All results from a given calculation for C5H9N (1,2,3,6-Tetrahydropyridine)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₉N (1,2,3,6-Tetrahydropyridine)