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	hartrees
Energy at 0K	-250.594851
Energy at 298.15K	-250.606050
HF Energy	-250.594851
Nuclear repulsion energy	239.260315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3394	0.58
2	A	3096	3056	44.38
3	A	3071	3031	14.54
4	A	3015	2976	45.32
5	A	2985	2946	29.23
6	A	2974	2936	73.96
7	A	2959	2921	15.05
8	A	2930	2892	40.70
9	A	2918	2880	49.66
10	A	1666	1644	4.63
11	A	1463	1444	5.41
12	A	1459	1440	2.05
13	A	1444	1425	9.15
14	A	1440	1421	1.74
15	A	1384	1366	0.61
16	A	1354	1336	4.82
17	A	1332	1315	4.73
18	A	1321	1304	1.18
19	A	1295	1278	0.03
20	A	1229	1213	3.21
21	A	1183	1168	8.03
22	A	1170	1155	5.30
23	A	1085	1071	19.51
24	A	1081	1067	7.51
25	A	1019	1006	3.52
26	A	985	972	4.77
27	A	970	957	0.08
28	A	956	944	4.82
29	A	891	880	4.75
30	A	871	859	4.47
31	A	836	825	19.17
32	A	774	764	70.38
33	A	739	729	42.25
34	A	630	622	26.78
35	A	517	510	1.08
36	A	478	472	0.31
37	A	388	383	0.86
38	A	284	280	7.49
39	A	153	151	1.94

Atom	x (Å)	y (Å)	z (Å)
H1	-1.452	2.073	0.146
C2	-0.801	1.203	0.061
H3	0.950	2.359	-0.095
C4	0.521	1.359	-0.055
H5	2.339	0.377	0.527
H6	1.869	0.081	-1.136
C7	1.468	0.188	-0.116
H8	0.640	-1.107	1.406
H9	1.368	-1.986	0.060
C10	0.763	-1.109	0.315
H11	-2.320	-0.171	-0.588
H12	-1.866	-0.345	1.095
C13	-1.457	-0.156	0.089
H14	-0.482	-1.297	-1.285
N15	-0.572	-1.270	-0.272

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0897	2.4312	2.1085	4.1712	4.0794	3.4855	4.0096	4.9429	3.8806	2.5157	2.6298	2.2292	3.7876	3.4823
C2	1.0897		2.1039	1.3367	3.2809	3.1340	2.4922	3.0371	3.8566	2.8030	2.1491	2.1447	1.5092	2.8574	2.5063
H3	2.4312	2.1039		1.0890	2.4995	2.6678	2.2319	3.7897	4.3674	3.4969	4.1640	4.0814	3.4860	4.1025	3.9396
C4	2.1085	1.3367	1.0890		2.1466	2.1489	1.5066	2.8682	3.4517	2.5067	3.2713	3.1503	2.4958	3.0939	2.8558
H5	4.1712	3.2809	2.4995	2.1466		1.7533	1.0991	2.4210	2.5967	2.1763	4.8227	4.3049	3.8589	3.7474	3.4394
H6	4.0794	3.1340	2.6678	2.1489	1.7533		1.1014	3.0631	2.4395	2.1781	4.2324	4.3716	3.5525	2.7287	2.9210
C7	3.4855	2.4922	2.2319	1.5066	1.0991	1.1014		2.1629	2.1831	1.5377	3.8346	3.5872	2.9526	2.7154	2.5129
H8	4.0096	3.0371	3.7897	2.8682	2.4210	3.0631	2.1629		1.7648	1.0978	3.6906	2.6385	2.6533	2.9218	2.0767
H9	4.9429	3.8566	4.3674	3.4517	2.5967	2.4395	2.1831	1.7648		1.0954	4.1613	3.7717	3.3662	2.3881	2.0942
C10	3.8806	2.8030	3.4969	2.5067	2.1763	2.1781	1.5377	1.0978	1.0954		3.3473	2.8472	2.4269	2.0360	1.4677
H11	2.5157	2.1491	4.1640	3.2713	4.8227	4.2324	3.8346	3.6906	4.1613	3.3473		1.7524	1.0974	2.2657	2.0891
H12	2.6298	2.1447	4.0814	3.1503	4.3049	4.3716	3.5872	2.6385	3.7717	2.8472	1.7524		1.1024	2.9136	2.0976
C13	2.2292	1.5092	3.4860	2.4958	3.8589	3.5525	2.9526	2.6533	3.3662	2.4269	1.0974	1.1024		2.0353	1.4683
H14	3.7876	2.8574	4.1025	3.0939	3.7474	2.7287	2.7154	2.9218	2.3881	2.0360	2.2657	2.9136	2.0353		1.0176
N15	3.4823	2.5063	3.9396	2.8558	3.4394	2.9210	2.5129	2.0767	2.0942	1.4677	2.0891	2.0976	1.4683	1.0176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.235	H1	C2	C13	117.395
C2	C4	H3	119.854	C2	C4	C7	122.314
C2	C13	H11	110.125	C2	C13	H12	109.359
C2	C13	N15	114.582	H3	C4	C7	117.828
C4	C2	C13	122.369	C4	C7	H5	110.029
C4	C7	H6	109.916	C4	C7	C10	110.908
H5	C7	H6	105.637	H5	C7	C10	110.213
H6	C7	C10	110.008	C7	C10	H8	109.089
C7	C10	H9	111.058	C7	C10	N15	113.290
H8	C10	H9	107.052	H8	C10	N15	107.094
H9	C10	N15	108.997	C10	N15	C13	111.273
C10	N15	H14	108.471	H11	C13	H12	105.639
H11	C13	N15	108.354	H12	C13	N15	108.387
C13	N15	H14	108.315

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.095
2	C	-0.035
3	H	0.095
4	C	-0.282
5	H	0.101
6	H	0.127
7	C	0.108
8	H	0.118
9	H	0.097
10	C	-0.103
11	H	0.103
12	H	0.119
13	C	0.130
14	H	0.178
15	N	-0.851

	x	y	z	Total
	0.519	0.667	-0.455	0.960
CHELPG
AIM
ESP

	x	y	z
x	12.083	0.037	-0.208
y	0.037	10.439	0.021
z	-0.208	0.021	8.424

<r²>	147.948
(<r²>)^1/2	12.163

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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