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	hartrees
Energy at 0K	-247.614280
Energy at 298.15K	-247.625947
Nuclear repulsion energy	239.632891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3340	0.49
2	A	3344	3028	35.17
3	A	3315	3002	9.12
4	A	3266	2958	39.02
5	A	3235	2930	28.36
6	A	3230	2925	60.96
7	A	3214	2910	15.98
8	A	3195	2893	44.61
9	A	3181	2881	29.43
10	A	1868	1692	0.87
11	A	1658	1502	2.76
12	A	1647	1492	2.94
13	A	1646	1490	2.11
14	A	1631	1477	7.74
15	A	1557	1410	0.52
16	A	1521	1378	0.30
17	A	1494	1353	0.27
18	A	1494	1353	7.64
19	A	1449	1312	0.17
20	A	1390	1259	3.93
21	A	1346	1219	8.06
22	A	1329	1204	3.81
23	A	1226	1110	2.52
24	A	1193	1080	21.60
25	A	1151	1042	0.29
26	A	1114	1009	1.83
27	A	1082	980	8.12
28	A	1056	956	13.98
29	A	946	857	2.65
30	A	927	839	2.73
31	A	884	801	24.73
32	A	838	759	15.72
33	A	771	698	142.98
34	A	722	654	57.47
35	A	569	515	2.58
36	A	518	469	1.07
37	A	428	387	1.41
38	A	311	282	12.43
39	A	171	155	1.97

Atom	x (Å)	y (Å)	z (Å)
H1	-1.572	1.966	0.132
C2	-0.874	1.152	0.057
H3	0.781	2.397	-0.094
C4	0.418	1.386	-0.054
H5	2.299	0.534	0.517
H6	1.838	0.202	-1.136
C7	1.456	0.283	-0.120
H8	0.716	-1.061	1.398
H9	1.495	-1.887	0.064
C10	0.844	-1.062	0.323
H11	-2.306	-0.320	-0.566
H12	-1.813	-0.464	1.101
C13	-1.453	-0.250	0.099
H14	-0.418	-1.391	-1.280
N15	-0.480	-1.289	-0.281

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0751	2.4022	2.0806	4.1449	4.0430	3.4738	4.0001	4.9253	3.8788	2.5009	2.6272	2.2199	3.8200	3.4582
C2	1.0751		2.0765	1.3175	3.2650	3.1110	2.4935	3.0371	3.8532	2.8151	2.1459	2.1406	1.5174	2.9082	2.4953
H3	2.4022	2.0765		1.0748	2.4796	2.6501	2.2197	3.7669	4.3463	3.4849	4.1392	4.0422	3.4692	4.1461	3.9003
C4	2.0806	1.3175	1.0748		2.1424	2.1427	1.5169	2.8611	3.4481	2.5137	3.2546	3.1195	2.4902	3.1485	2.8311
H5	4.1449	3.2650	2.4796	2.1424		1.7478	1.0856	2.4139	2.5910	2.1684	4.8068	4.2712	3.8557	3.7837	3.4181
H6	4.0430	3.1110	2.6501	2.1427	1.7478		1.0878	3.0454	2.4331	2.1707	4.2150	4.3329	3.5439	2.7650	2.8854
C7	3.4738	2.4935	2.2197	1.5169	1.0856	1.0878		2.1588	2.1782	1.5429	3.8364	3.5691	2.9662	2.7678	2.4996
H8	4.0001	3.0371	3.7669	2.8611	2.4139	3.0454	2.1588		1.7520	1.0832	3.6794	2.6153	2.6551	2.9273	2.0744
H9	4.9253	3.8532	4.3463	3.4481	2.5910	2.4331	2.1782	1.7520		1.0821	4.1592	3.7475	3.3723	2.3906	2.0925
C10	3.8788	2.8151	3.4849	2.5137	2.1684	2.1707	1.5429	1.0832	1.0821		3.3560	2.8327	2.4468	2.0666	1.4731
H11	2.5009	2.1459	4.1392	3.2546	4.8068	4.2150	3.8364	3.6794	4.1592	3.3560		1.7443	1.0838	2.2843	2.0863
H12	2.6272	2.1406	4.0422	3.1195	4.2712	4.3329	3.5691	2.6153	3.7475	2.8327	1.7443		1.0856	2.9110	2.0899
C13	2.2199	1.5174	3.4692	2.4902	3.8557	3.5439	2.9662	2.6551	3.3723	2.4468	1.0838	1.0856		2.0673	1.4733
H14	3.8200	2.9082	4.1461	3.1485	3.7837	2.7650	2.7678	2.9273	2.3906	2.0666	2.2843	2.9110	2.0673		1.0060
N15	3.4582	2.4953	3.9003	2.8311	3.4181	2.8854	2.4996	2.0744	2.0925	1.4731	2.0863	2.0899	1.4733	1.0060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.484	H1	C2	C13	116.765
C2	C4	H3	120.108	C2	C4	C7	123.072
C2	C13	H11	110.045	C2	C13	H12	109.521
C2	C13	N15	113.091	H3	C4	C7	116.819
C4	C2	C13	122.748	C4	C7	H5	109.710
C4	C7	H6	109.595	C4	C7	C10	110.472
H5	C7	H6	107.057	H5	C7	C10	109.950
H6	C7	C10	109.994	C7	C10	H8	109.333
C7	C10	H9	110.933	C7	C10	N15	111.921
H8	C10	H9	108.023	H8	C10	N15	107.504
H9	C10	N15	108.993	C10	N15	C13	112.289
C10	N15	H14	111.549	H11	C13	H12	107.036
H11	C13	N15	108.385	H12	C13	N15	108.570
C13	N15	H14	111.602

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	H	0.219	0.118	0.128
2	C	-0.254	-0.318	-0.302
3	H	0.222	0.129	0.134
4	C	-0.201	-0.189	-0.198
5	H	0.215	-0.029	-0.009
6	H	0.215	0.008	0.032
7	C	-0.483	0.078	0.054
8	H	0.222	0.019	0.069
9	H	0.218	-0.016	0.025
10	C	-0.192	0.315	0.172
11	H	0.220	-0.035	-0.001
12	H	0.230	-0.022	0.020
13	C	-0.222	0.522	0.399
14	H	0.299	0.409	0.424
15	N	-0.706	-0.988	-0.947

	x	y	z	Total
	0.492	0.958	-0.518	1.195
CHELPG	0.461	0.917	-0.526	1.154
AIM
ESP	0.466	0.894	-0.530	1.139

	x	y	z
x	9.520	0.031	-0.244
y	0.031	7.094	0.112
z	-0.244	0.112	5.620

<r²>	147.528
(<r²>)^1/2	12.146

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

using model chemistry: HF/3-21G

States and conformations

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