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	hartrees
Energy at 0K	-250.548238
Energy at 298.15K	-250.559621
HF Energy	-250.548238
Nuclear repulsion energy	239.985331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3318	0.31
2	A	3204	3034	30.98
3	A	3182	3014	6.08
4	A	3140	2974	35.38
5	A	3110	2945	24.51
6	A	3099	2935	41.19
7	A	3080	2917	24.13
8	A	3056	2894	42.69
9	A	3049	2887	26.73
10	A	1774	1680	1.60
11	A	1521	1440	2.91
12	A	1515	1435	5.75
13	A	1506	1426	6.79
14	A	1501	1421	2.91
15	A	1436	1360	0.59
16	A	1419	1343	8.74
17	A	1391	1317	4.46
18	A	1366	1293	0.16
19	A	1348	1276	0.91
20	A	1277	1210	5.54
21	A	1233	1167	15.45
22	A	1210	1146	5.40
23	A	1157	1095	12.66
24	A	1124	1064	3.58
25	A	1069	1013	3.75
26	A	1021	966	8.19
27	A	1015	961	0.19
28	A	994	942	3.50
29	A	938	889	8.92
30	A	915	867	12.08
31	A	874	827	6.42
32	A	829	785	96.17
33	A	766	725	32.50
34	A	655	620	20.37
35	A	530	501	1.03
36	A	490	464	0.40
37	A	404	383	1.44
38	A	301	285	8.80
39	A	171	162	1.91

Atom	x (Å)	y (Å)	z (Å)
H1	2.346	-0.394	-0.632
C2	1.416	-0.155	-0.198
H3	1.431	1.892	-0.654
C4	0.921	1.088	-0.202
H5	-0.802	2.261	0.343
H6	-0.329	0.982	1.478
C7	-0.407	1.244	0.416
H8	-1.612	0.564	-1.252
H9	-2.300	0.207	0.346
C10	-1.375	0.234	-0.239
H11	0.394	-1.009	1.458
H12	0.965	-2.195	0.264
C13	0.540	-1.196	0.383
H14	-1.404	-1.811	0.017
N15	-0.752	-1.112	-0.333

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0539	2.4624	2.0995	4.2310	3.6741	3.3698	4.1184	4.7856	3.7934	2.9247	2.4399	2.2214	4.0604	3.1936
C2	1.0539		2.0972	1.3370	3.3230	2.6729	2.3778	3.2850	3.7728	2.8175	2.1248	2.1398	1.4795	3.2769	2.3732
H3	2.4624	2.0972		1.0541	2.4723	2.9102	2.2229	3.3732	4.2145	3.2851	3.7351	4.2148	3.3773	4.7116	3.7274
C4	2.0995	1.3370	1.0541		2.1544	2.0966	1.4731	2.7919	3.3847	2.4500	2.7255	3.3157	2.3881	3.7227	2.7671
H5	4.2310	3.3230	2.4723	2.1544		1.7737	1.0933	2.4656	2.5425	2.1848	3.6559	4.7937	3.7082	4.1292	3.4404
H6	3.6741	2.6729	2.9102	2.0966	1.7737		1.0966	3.0448	2.4010	2.1442	2.1187	3.6388	2.5880	3.3304	2.8006
C7	3.3698	2.3778	2.2229	1.4731	1.0933	1.0966		2.1668	2.1598	1.5440	2.6085	3.7054	2.6174	3.2382	2.4961
H8	4.1184	3.2850	3.3732	2.7919	2.4656	3.0448	2.1668		1.7769	1.0918	3.7205	4.0679	3.2249	2.7007	2.0961
H9	4.7856	3.7728	4.2145	3.3847	2.5425	2.4010	2.1598	1.7769		1.0954	3.1582	4.0542	3.1679	2.2328	2.1447
C10	3.7934	2.8175	3.2851	2.4500	2.1848	2.1442	1.5440	1.0918	1.0954		2.7484	3.4099	2.4694	2.0616	1.4867
H11	2.9247	2.1248	3.7351	2.7255	3.6559	2.1187	2.6085	3.7205	3.1582	2.7484		1.7768	1.1007	2.4401	2.1287
H12	2.4399	2.1398	4.2148	3.3157	4.7937	3.6388	3.7054	4.0679	4.0542	3.4099	1.7768		1.0920	2.4122	2.1155
C13	2.2214	1.4795	3.3773	2.3881	3.7082	2.5880	2.6174	3.2249	3.1679	2.4694	1.1007	1.0920		2.0713	1.4792
H14	4.0604	3.2769	4.7116	3.7227	4.1292	3.3304	3.2382	2.7007	2.2328	2.0616	2.4401	2.4122	2.0713		1.0178
N15	3.1936	2.3732	3.7274	2.7671	3.4404	2.8006	2.4961	2.0961	2.1447	1.4867	2.1287	2.1155	1.4792	1.0178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.396	H1	C2	C13	121.631
C2	C4	H3	122.135	C2	C4	C7	115.502
C2	C13	H11	110.010	C2	C13	H12	111.754
C2	C13	N15	106.669	H3	C4	C7	122.310
C4	C2	C13	115.876	C4	C7	H5	113.339
C4	C7	H6	108.459	C4	C7	C10	108.567
H5	C7	H6	108.190	H5	C7	C10	110.716
H6	C7	C10	107.379	C7	C10	H8	109.389
C7	C10	H9	108.639	C7	C10	N15	110.886
H8	C10	H9	108.670	H8	C10	N15	107.783
H9	C10	N15	111.429	C10	N15	C13	112.735
C10	N15	H14	109.378	H11	C13	H12	108.259
H11	C13	N15	110.345	H12	C13	N15	109.810
C13	N15	H14	110.743

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

using model chemistry: M06-2X/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	0.150
2	C	-0.154
3	H	0.152
4	C	-0.138
5	H	0.162
6	H	0.159
7	C	-0.345
8	H	0.163
9	H	0.163
10	C	-0.180
11	H	0.166
12	H	0.172
13	C	-0.205
14	H	0.309
15	N	-0.571

	x	y	z	Total
	0.536	0.879	-0.483	1.138
CHELPG
AIM
ESP

	x	y	z
x	10.108	-0.164	-0.226
y	-0.164	8.015	0.068
z	-0.226	0.068	6.351

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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