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	hartrees
Energy at 0K	-250.625382
Energy at 298.15K	-250.636759
Nuclear repulsion energy	240.238751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3383	0.17
2	A	3205	3050	36.48
3	A	3182	3027	8.81
4	A	3122	2971	37.44
5	A	3091	2941	26.91
6	A	3084	2935	50.64
7	A	3066	2917	25.85
8	A	3035	2888	37.84
9	A	3027	2880	45.22
10	A	1755	1670	1.80
11	A	1507	1434	7.54
12	A	1505	1432	1.61
13	A	1490	1417	8.17
14	A	1486	1414	1.52
15	A	1431	1361	0.46
16	A	1408	1340	6.79
17	A	1383	1316	4.31
18	A	1360	1294	0.36
19	A	1341	1276	0.48
20	A	1271	1209	4.96
21	A	1230	1171	13.92
22	A	1204	1146	4.86
23	A	1154	1098	14.01
24	A	1116	1062	3.15
25	A	1064	1013	4.18
26	A	1018	969	6.68
27	A	1008	959	0.17
28	A	988	940	3.30
29	A	933	888	7.63
30	A	911	866	9.57
31	A	871	828	9.91
32	A	820	780	98.67
33	A	764	727	31.57
34	A	657	625	22.46
35	A	530	504	1.23
36	A	487	464	0.50
37	A	402	383	1.08
38	A	296	281	8.12
39	A	169	161	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	-1.431	2.079	0.141
C2	-0.789	1.205	0.059
H3	0.967	2.345	-0.095
C4	0.532	1.349	-0.054
H5	2.335	0.351	0.532
H6	1.869	0.066	-1.129
C7	1.465	0.173	-0.113
H8	0.622	-1.110	1.402
H9	1.342	-1.992	0.062
C10	0.746	-1.110	0.312
H11	-2.319	-0.157	-0.577
H12	-1.855	-0.333	1.097
C13	-1.451	-0.147	0.091
H14	-0.485	-1.271	-1.286
N15	-0.580	-1.257	-0.275

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0876	2.4246	2.1031	4.1617	4.0695	3.4763	3.9968	4.9269	3.8651	2.5104	2.6285	2.2268	3.7620	3.4679
C2	1.0876		2.0995	1.3335	3.2727	3.1269	2.4850	3.0254	3.8426	2.7892	2.1446	2.1395	1.5055	2.8337	2.4932
H3	2.4246	2.0995		1.0872	2.4973	2.6604	2.2280	3.7805	4.3559	3.4857	4.1581	4.0684	3.4770	4.0739	3.9239
C4	2.1031	1.3335	1.0872		2.1424	2.1434	1.5027	2.8591	3.4405	2.4958	3.2665	3.1382	2.4880	3.0684	2.8421
H5	4.1617	3.2727	2.4973	2.1424		1.7485	1.0969	2.4131	2.5875	2.1697	4.8109	4.2822	3.8432	3.7256	3.4249
H6	4.0695	3.1269	2.6604	2.1434	1.7485		1.0996	3.0569	2.4357	2.1736	4.2307	4.3573	3.5435	2.7113	2.9117
C7	3.4763	2.4850	2.2280	1.5027	1.0969	1.0996		2.1562	2.1757	1.5311	3.8268	3.5692	2.9401	2.6945	2.5004
H8	3.9968	3.0254	3.7805	2.8591	2.4131	3.0569	2.1562		1.7585	1.0963	3.6710	2.6137	2.6347	2.9108	2.0684
H9	4.9269	3.8426	4.3559	3.4405	2.5875	2.4357	2.1757	1.7585		1.0941	4.1457	3.7482	3.3477	2.3822	2.0856
C10	3.8651	2.7892	3.4857	2.4958	2.1697	2.1736	1.5311	1.0963	1.0941		3.3308	2.8254	2.4084	2.0232	1.4573
H11	2.5104	2.1446	4.1581	3.2665	4.8109	4.2307	3.8268	3.6710	4.1457	3.3308		1.7466	1.0958	2.2605	2.0803
H12	2.6285	2.1395	4.0684	3.1382	4.2822	4.3573	3.5692	2.6137	3.7482	2.8254	1.7466		1.1003	2.9046	2.0889
C13	2.2268	1.5055	3.4770	2.4880	3.8432	3.5435	2.9401	2.6347	3.3477	2.4084	1.0958	1.1003		2.0226	1.4574
H14	3.7620	2.8337	4.0739	3.0684	3.7256	2.7113	2.6945	2.9108	2.3822	2.0232	2.2605	2.9046	2.0226		1.0152
N15	3.4679	2.4932	3.9239	2.8421	3.4249	2.9117	2.5004	2.0684	2.0856	1.4573	2.0803	2.0889	1.4574	1.0152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.265	H1	C2	C13	117.439
C2	C4	H3	119.949	C2	C4	C7	122.249
C2	C13	H11	110.065	C2	C13	H12	109.392
C2	C13	N15	114.585	H3	C4	C7	117.798
C4	C2	C13	122.294	C4	C7	H5	110.019
C4	C7	H6	109.937	C4	C7	C10	110.699
H5	C7	H6	105.510	H5	C7	C10	110.201
H6	C7	C10	110.353	C7	C10	H8	109.181
C7	C10	H9	110.846	C7	C10	N15	113.560
H8	C10	H9	106.804	H8	C10	N15	107.348
H9	C10	N15	108.827	C10	N15	C13	111.440
C10	N15	H14	108.503	H11	C13	H12	105.368
H11	C13	N15	108.301	H12	C13	N15	108.717
C13	N15	H14	108.448

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

using model chemistry: mPW1PW91/6-31G**

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	0.115
2	C	-0.123
3	H	0.117
4	C	-0.104
5	H	0.133
6	H	0.133
7	C	-0.288
8	H	0.139
9	H	0.130
10	C	-0.129
11	H	0.135
12	H	0.145
13	C	-0.143
14	H	0.257
15	N	-0.515

	x	y	z	Total
	0.506	0.769	-0.507	1.051
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>	146.163
(<r²>)^1/2	12.090

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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