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	hartrees
Energy at 0K	-250.471224
Energy at 298.15K	-250.482358
Nuclear repulsion energy	236.065260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3350	4.89
2	A	3093	3070	58.16
3	A	3065	3042	14.88
4	A	3021	2998	46.20
5	A	2981	2959	33.90
6	A	2972	2950	79.39
7	A	2951	2928	23.60
8	A	2916	2894	48.02
9	A	2912	2890	56.73
10	A	1667	1654	2.21
11	A	1491	1480	3.18
12	A	1486	1475	1.31
13	A	1481	1470	4.62
14	A	1469	1457	2.48
15	A	1405	1394	1.30
16	A	1369	1358	1.67
17	A	1345	1334	0.44
18	A	1341	1331	4.62
19	A	1301	1291	0.27
20	A	1239	1230	2.57
21	A	1205	1196	5.16
22	A	1184	1175	3.79
23	A	1094	1086	2.61
24	A	1067	1059	24.32
25	A	1016	1008	0.91
26	A	992	984	3.69
27	A	977	970	0.14
28	A	962	954	5.69
29	A	881	875	1.37
30	A	865	858	1.70
31	A	826	820	15.02
32	A	756	750	7.87
33	A	677	672	117.04
34	A	630	626	62.01
35	A	517	513	3.74
36	A	479	475	0.77
37	A	387	384	1.55
38	A	281	279	11.67
39	A	152	151	3.08

Atom	x (Å)	y (Å)	z (Å)
H1	-1.519	2.060	0.144
C2	-0.842	1.201	0.055
H3	0.905	2.403	-0.084
C4	0.493	1.387	-0.053
H5	2.364	0.442	0.518
H6	1.883	0.131	-1.154
C7	1.484	0.230	-0.122
H8	0.704	-1.115	1.418
H9	1.435	-1.974	0.041
C10	0.811	-1.107	0.318
H11	-2.343	-0.233	-0.601
H12	-1.893	-0.377	1.103
C13	-1.481	-0.186	0.090
H14	-0.496	-1.420	-1.281
N15	-0.548	-1.296	-0.261

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0970	2.4586	2.1302	4.2225	4.1203	3.5268	4.0799	5.0003	3.9356	2.5481	2.6459	2.2465	3.8968	3.5168
C2	1.0970		2.1250	1.3521	3.3266	3.1674	2.5272	3.1006	3.9068	2.8514	2.1771	2.1669	1.5272	2.9621	2.5342
H3	2.4586	2.1250		1.0964	2.5167	2.6949	2.2494	3.8307	4.4101	3.5340	4.2149	4.1195	3.5246	4.2439	3.9781
C4	2.1302	1.3521	1.0964		2.1721	2.1735	1.5258	2.9104	3.4916	2.5417	3.3118	3.1849	2.5278	3.2200	2.8858
H5	4.2225	3.3266	2.5167	2.1721		1.7673	1.1081	2.4477	2.6314	2.2019	4.8843	4.3744	3.9187	3.8576	3.4794
H6	4.1203	3.1674	2.6949	2.1735	1.7673		1.1108	3.0920	2.4616	2.2019	4.2774	4.4287	3.6004	2.8430	2.9572
C7	3.5268	2.5272	2.2494	1.5258	1.1081	1.1108		2.1887	2.2097	1.5597	3.8845	3.6438	3.0015	2.8259	2.5451
H8	4.0799	3.1006	3.8307	2.9104	2.4477	3.0920	2.1887		1.7794	1.1053	3.7594	2.7183	2.7204	2.9692	2.1021
H9	5.0003	3.9068	4.4101	3.4916	2.6314	2.4616	2.2097	1.7794		1.1028	4.2085	3.8409	3.4206	2.4050	2.1174
C10	3.9356	2.8514	3.5340	2.5417	2.2019	2.2019	1.5597	1.1053	1.1028		3.3994	2.9094	2.4810	2.0890	1.4899
H11	2.5481	2.1771	4.2149	3.3118	4.8843	4.2774	3.8845	3.7594	4.2085	3.3994		1.7675	1.1054	2.2979	2.1130
H12	2.6459	2.1669	4.1195	3.1849	4.3744	4.4287	3.6438	2.7183	3.8409	2.9094	1.7675		1.1104	2.9530	2.1244
C13	2.2465	1.5272	3.5246	2.5278	3.9187	3.6004	3.0015	2.7204	3.4206	2.4810	1.1054	1.1104		2.0909	1.4919
H14	3.8968	2.9621	4.2439	3.2200	3.8576	2.8430	2.8259	2.9692	2.4050	2.0890	2.2979	2.9530	2.0909		1.0286
N15	3.5168	2.5342	3.9781	2.8858	3.4794	2.9572	2.5451	2.1021	2.1174	1.4899	2.1130	2.1244	1.4919	1.0286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.510	H1	C2	C13	116.806
C2	C4	H3	120.067	C2	C4	C7	122.725
C2	C13	H11	110.552	C2	C13	H12	109.464
C2	C13	N15	114.141	H3	C4	C7	117.206
C4	C2	C13	122.671	C4	C7	H5	110.103
C4	C7	H6	110.058	C4	C7	C10	110.922
H5	C7	H6	105.589	H5	C7	C10	110.098
H6	C7	C10	109.939	C7	C10	H8	109.234
C7	C10	H9	111.019	C7	C10	N15	113.126
H8	C10	H9	107.380	H8	C10	N15	107.265
H9	C10	N15	108.592	C10	N15	C13	112.621
C10	N15	H14	110.758	H11	C13	H12	105.815
H11	C13	N15	107.958	H12	C13	N15	108.559
C13	N15	H14	110.764

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	H	0.087
2	C	-0.075
3	H	0.090
4	C	-0.063
5	H	0.113
6	H	0.116
7	C	-0.263
8	H	0.129
9	H	0.116
10	C	-0.119
11	H	0.122
12	H	0.136
13	C	-0.162
14	H	0.252
15	N	-0.479

	x	y	z	Total
	0.471	0.764	-0.631	1.097
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	151.271
(<r²>)^1/2	12.299

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

using model chemistry: BLYP/6-31G

States and conformations

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