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	hartrees
Energy at 0K	-249.845761
Energy at 298.15K	-249.857217
HF Energy	-248.996831
Nuclear repulsion energy	239.594334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3310	0.40
2	A	3226	3028	34.25
3	A	3204	3007	7.63
4	A	3152	2958	35.62
5	A	3128	2936	25.27
6	A	3117	2925	43.07
7	A	3100	2909	22.26
8	A	3077	2888	40.86
9	A	3070	2882	26.44
10	A	1776	1667	0.98
11	A	1557	1461	2.51
12	A	1549	1454	2.29
13	A	1546	1451	6.56
14	A	1536	1441	7.11
15	A	1463	1373	0.57
16	A	1440	1351	7.01
17	A	1420	1333	3.74
18	A	1395	1309	0.08
19	A	1368	1284	1.31
20	A	1300	1220	5.49
21	A	1255	1178	11.15
22	A	1229	1153	4.85
23	A	1175	1103	14.74
24	A	1150	1079	5.37
25	A	1087	1021	2.92
26	A	1044	980	11.23
27	A	1016	954	5.73
28	A	998	937	0.26
29	A	948	890	9.43
30	A	925	868	7.71
31	A	891	837	32.17
32	A	849	797	74.64
33	A	781	733	25.01
34	A	669	628	21.02
35	A	536	503	1.05
36	A	494	464	0.61
37	A	409	383	1.73
38	A	302	283	8.15
39	A	175	164	1.41

Atom	x (Å)	y (Å)	z (Å)
H1	-1.447	2.075	0.138
C2	-0.798	1.204	0.058
H3	0.958	2.354	-0.096
C4	0.526	1.356	-0.051
H5	2.342	0.359	0.525
H6	1.858	0.064	-1.136
C7	1.468	0.178	-0.114
H8	0.608	-1.096	1.408
H9	1.355	-1.990	0.084
C10	0.752	-1.106	0.321
H11	-2.330	-0.174	-0.565
H12	-1.837	-0.358	1.108
C13	-1.455	-0.157	0.096
H14	-0.457	-1.236	-1.302
N15	-0.572	-1.263	-0.289

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0890	2.4325	2.1081	4.1775	4.0732	3.4866	3.9859	4.9370	3.8716	2.5162	2.6476	2.2323	3.7437	3.4769
C2	1.0890		2.1051	1.3372	3.2853	3.1276	2.4932	3.0145	3.8516	2.7946	2.1525	2.1493	1.5118	2.8142	2.5014
H3	2.4325	2.1051		1.0885	2.5063	2.6712	2.2351	3.7796	4.3659	3.4916	4.1740	4.0763	3.4884	4.0431	3.9324
C4	2.1081	1.3372	1.0885		2.1505	2.1500	1.5097	2.8541	3.4499	2.5007	3.2804	3.1405	2.4975	3.0417	2.8501
H5	4.1775	3.2853	2.5063	2.1505		1.7548	1.0979	2.4297	2.5862	2.1719	4.8271	4.2803	3.8566	3.7039	3.4335
H6	4.0732	3.1276	2.6712	2.1500	1.7548		1.1002	3.0629	2.4418	2.1717	4.2336	4.3439	3.5426	2.6608	2.8959
C7	3.4866	2.4932	2.2351	1.5097	1.0979	1.1002		2.1628	2.1800	1.5332	3.8405	3.5639	2.9500	2.6678	2.5039
H8	3.9859	3.0145	3.7796	2.8541	2.4297	3.0629	2.1628		1.7638	1.0970	3.6573	2.5717	2.6193	2.9157	2.0745
H9	4.9370	3.8516	4.3659	3.4499	2.5862	2.4418	2.1800	1.7638		1.0953	4.1586	3.7282	3.3550	2.4025	2.0930
C10	3.8716	2.7946	3.4916	2.5007	2.1719	2.1717	1.5332	1.0970	1.0953		3.3397	2.8080	2.4137	2.0282	1.4668
H11	2.5162	2.1525	4.1740	3.2804	4.8271	4.2336	3.8405	3.6573	4.1586	3.3397		1.7538	1.0965	2.2755	2.0859
H12	2.6476	2.1493	4.0763	3.1405	4.2803	4.3439	3.5639	2.5717	3.7282	2.8080	1.7538		1.0995	2.9127	2.0909
C13	2.2323	1.5118	3.4884	2.4975	3.8566	3.5426	2.9500	2.6193	3.3550	2.4137	1.0965	1.0995		2.0290	1.4670
H14	3.7437	2.8142	4.0431	3.0417	3.7039	2.6608	2.6678	2.9157	2.4025	2.0282	2.2755	2.9127	2.0290		1.0196
N15	3.4769	2.5014	3.9324	2.8501	3.4335	2.8959	2.5039	2.0745	2.0930	1.4668	2.0859	2.0909	1.4670	1.0196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.315	H1	C2	C13	117.323
C2	C4	H3	120.069	C2	C4	C7	122.157
C2	C13	H11	110.206	C2	C13	H12	109.773
C2	C13	N15	114.216	H3	C4	C7	117.773
C4	C2	C13	122.356	C4	C7	H5	110.118
C4	C7	H6	109.943	C4	C7	C10	110.532
H5	C7	H6	105.944	H5	C7	C10	110.180
H6	C7	C10	110.027	C7	C10	H8	109.516
C7	C10	H9	110.975	C7	C10	N15	113.138
H8	C10	H9	107.135	H8	C10	N15	107.151
H9	C10	N15	108.683	C10	N15	C13	110.716
C10	N15	H14	107.966	H11	C13	H12	105.997
H11	C13	N15	108.043	H12	C13	N15	108.259
C13	N15	H14	108.012

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

using model chemistry: MP3/6-31G*

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 C5H9N (1,2,3,6-Tetrahydropyridine)

using model chemistry: MP3/6-31G*

States and conformations

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