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	hartrees
Energy at 0K	-43.528054
Energy at 298.15K	-43.539255
Nuclear repulsion energy	129.063321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3362	2.27
2	A	3157	3049	47.63
3	A	3124	3017	15.34
4	A	3092	2986	58.60
5	A	3060	2955	27.95
6	A	3053	2948	99.80
7	A	3041	2936	23.69
8	A	3013	2909	63.94
9	A	3008	2905	42.97
10	A	1716	1657	3.69
11	A	1494	1443	2.31
12	A	1489	1438	4.45
13	A	1479	1428	7.48
14	A	1474	1424	2.45
15	A	1402	1354	0.36
16	A	1386	1338	10.70
17	A	1360	1313	3.25
18	A	1337	1291	0.66
19	A	1318	1273	0.91
20	A	1248	1205	4.71
21	A	1191	1151	14.08
22	A	1182	1141	5.31
23	A	1112	1074	15.57
24	A	1090	1053	4.62
25	A	1033	998	5.21
26	A	993	959	5.79
27	A	985	951	0.50
28	A	971	938	4.69
29	A	905	874	13.62
30	A	885	855	7.66
31	A	847	818	40.11
32	A	810	783	70.28
33	A	749	723	29.73
34	A	649	626	36.18
35	A	510	492	1.23
36	A	471	455	0.47
37	A	377	364	1.83
38	A	289	279	7.53
39	A	161	155	2.08

Atom	x (Å)	y (Å)	z (Å)
H1	-1.551	2.051	0.143
C2	-0.865	1.199	0.058
H3	0.870	2.432	-0.085
C4	0.477	1.408	-0.049
H5	2.348	0.472	0.520
H6	1.865	0.153	-1.154
C7	1.473	0.252	-0.122
H8	0.665	-1.061	1.428
H9	1.443	-1.938	0.089
C10	0.800	-1.073	0.332
H11	-2.340	-0.258	-0.594
H12	-1.868	-0.411	1.102
C13	-1.471	-0.207	0.087
H14	-0.419	-1.281	-1.295
N15	-0.534	-1.295	-0.276

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0972	2.4614	2.1369	4.2241	4.1183	3.5291	4.0310	4.9877	3.9144	2.5484	2.6612	2.2603	3.8017	3.5218
C2	1.0972		2.1328	1.3629	3.3268	3.1654	2.5292	3.0539	3.8945	2.8300	2.1732	2.1652	1.5315	2.8604	2.5377
H3	2.4614	2.1328		1.0969	2.5281	2.7071	2.2621	3.8118	4.4101	3.5301	4.2182	4.1212	3.5315	4.1120	3.9865
C4	2.1369	1.3629	1.0969		2.1678	2.1733	1.5275	2.8831	3.4848	2.5306	3.3179	3.1834	2.5344	3.0962	2.8946
H5	4.2241	3.3268	2.5281	2.1678		1.7709	1.1073	2.4516	2.6101	2.1960	4.8738	4.3471	3.9034	3.7450	3.4734
H6	4.1183	3.1654	2.7071	2.1733	1.7709		1.1086	3.0951	2.4683	2.2011	4.2622	4.3982	3.5778	2.7003	2.9363
C7	3.5291	2.5292	2.2621	1.5275	1.1073	1.1086		2.1860	2.1998	1.5540	3.8758	3.6193	2.9870	2.7029	2.5386
H8	4.0310	3.0539	3.8118	2.8831	2.4516	3.0951	2.1860		1.7792	1.1046	3.7100	2.6353	2.6626	2.9393	2.0970
H9	4.9877	3.8945	4.4101	3.4848	2.6101	2.4683	2.1998	1.7792		1.1045	4.1951	3.7838	3.3889	2.4112	2.1109
C10	3.9144	2.8300	3.5301	2.5306	2.1960	2.2011	1.5540	1.1046	1.1045		3.3732	2.8543	2.4423	2.0432	1.4825
H11	2.5484	2.1732	4.2182	3.3179	4.8738	4.2622	3.8758	3.7100	4.1951	3.3732		1.7671	1.1053	2.2870	2.1064
H12	2.6612	2.1652	4.1212	3.1834	4.3471	4.3982	3.6193	2.6353	3.7838	2.8543	1.7671		1.1086	2.9333	2.1118
C13	2.2603	1.5315	3.5315	2.5344	3.9034	3.5778	2.9870	2.6626	3.3889	2.4423	1.1053	1.1086		2.0425	1.4806
H14	3.8017	2.8604	4.1120	3.0962	3.7450	2.7003	2.7029	2.9393	2.4112	2.0432	2.2870	2.9333	2.0425		1.0256
N15	3.5218	2.5377	3.9865	2.8946	3.4734	2.9363	2.5386	2.0970	2.1109	1.4825	2.1064	2.1118	1.4806	1.0256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.219	H1	C2	C13	117.645
C2	C4	H3	119.855	C2	C4	C7	122.003
C2	C13	H11	109.953	C2	C13	H12	109.140
C2	C13	N15	114.799	H3	C4	C7	118.143
C4	C2	C13	122.129	C4	C7	H5	109.694
C4	C7	H6	110.054	C4	C7	C10	110.415
H5	C7	H6	106.106	H5	C7	C10	110.080
H6	C7	C10	110.403	C7	C10	H8	109.459
C7	C10	H9	110.537	C7	C10	N15	113.430
H8	C10	H9	107.299	H8	C10	N15	107.409
H9	C10	N15	108.482	C10	N15	C13	111.024
C10	N15	H14	107.716	H11	C13	H12	105.915
H11	C13	N15	108.215	H12	C13	N15	108.437
C13	N15	H14	107.782

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

using model chemistry: B3LYP/CEP-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	0.273
2	C	-0.323
3	H	0.274
4	C	-0.350
5	H	0.124
6	H	0.127
7	C	-0.120
8	H	0.152
9	H	0.197
10	C	-0.362
11	H	0.173
12	H	0.145
13	C	-0.329
14	H	0.235
15	N	-0.215

	x	y	z	Total
	0.583	0.960	-0.462	1.214
CHELPG
AIM
ESP

	x	y	z
x	10.477	0.058	-0.245
y	0.058	8.318	-0.013
z	-0.245	-0.013	6.447

<r²>	124.271
(<r²>)^1/2	11.148

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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