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	hartrees
Energy at 0K	-249.225389
Energy at 298.15K	-249.236752
HF Energy	-249.225389
Nuclear repulsion energy	238.673553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3308	0.32
2	A	3219	3051	27.26
3	A	3192	3026	5.41
4	A	3149	2985	26.72
5	A	3119	2956	16.54
6	A	3114	2951	33.87
7	A	3094	2932	24.16
8	A	3068	2908	50.70
9	A	3067	2907	7.12
10	A	1757	1665	0.85
11	A	1549	1468	6.74
12	A	1541	1461	2.39
13	A	1533	1453	17.16
14	A	1530	1450	0.25
15	A	1453	1377	0.69
16	A	1417	1343	1.24
17	A	1401	1328	2.75
18	A	1393	1320	2.75
19	A	1358	1287	0.36
20	A	1301	1233	4.29
21	A	1262	1196	7.07
22	A	1249	1184	2.66
23	A	1141	1081	5.01
24	A	1134	1075	17.22
25	A	1062	1006	2.07
26	A	1039	984	0.17
27	A	1022	969	5.05
28	A	993	941	5.61
29	A	908	861	2.68
30	A	893	846	3.53
31	A	858	813	19.19
32	A	785	744	14.46
33	A	735	697	157.80
34	A	664	630	37.86
35	A	535	507	2.57
36	A	493	467	1.18
37	A	398	378	1.86
38	A	305	290	10.87
39	A	155	147	1.79

Atom	x (Å)	y (Å)	z (Å)
H1	-1.567	1.989	0.141
C2	-0.871	1.160	0.057
H3	0.807	2.407	-0.103
C4	0.436	1.387	-0.059
H5	2.313	0.511	0.530
H6	1.853	0.180	-1.138
C7	1.459	0.270	-0.115
H8	0.691	-1.056	1.412
H9	1.491	-1.909	0.086
C10	0.832	-1.069	0.325
H11	-2.328	-0.304	-0.554
H12	-1.809	-0.448	1.120
C13	-1.452	-0.239	0.102
H14	-0.409	-1.336	-1.313
N15	-0.495	-1.298	-0.292

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0861	2.4220	2.1011	4.1700	4.0752	3.4895	3.9984	4.9551	3.8911	2.5144	2.6379	2.2313	3.8090	3.4849
C2	1.0861		2.0960	1.3315	3.2832	3.1320	2.4997	3.0306	3.8728	2.8175	2.1543	2.1439	1.5154	2.8839	2.5111
H3	2.4220	2.0960		1.0858	2.5026	2.6699	2.2344	3.7814	4.3741	3.5020	4.1688	4.0604	3.4848	4.1165	3.9316
C4	2.1011	1.3315	1.0858		2.1531	2.1519	1.5157	2.8631	3.4641	2.5171	3.2783	3.1304	2.4972	3.1142	2.8517
H5	4.1700	3.2832	2.5026	2.1531		1.7614	1.0971	2.4218	2.5941	2.1749	4.8351	4.2731	3.8629	3.7696	3.4396
H6	4.0752	3.1320	2.6699	2.1519	1.7614		1.1000	3.0631	2.4482	2.1781	4.2498	4.3483	3.5555	2.7281	2.9009
C7	3.4895	2.4997	2.2344	1.5157	1.0971	1.1000		2.1635	2.1886	1.5424	3.8553	3.5667	2.9633	2.7382	2.5113
H8	3.9984	3.0306	3.7814	2.8631	2.4218	3.0631	2.1635		1.7684	1.0960	3.6805	2.5894	2.6416	2.9516	2.0897
H9	4.9551	3.8728	4.3741	3.4641	2.5941	2.4482	2.1886	1.7684		1.0945	4.1922	3.7546	3.3846	2.4278	2.1118
C10	3.8911	2.8175	3.5020	2.5171	2.1749	2.1781	1.5424	1.0960	1.0945		3.3684	2.8272	2.4409	2.0721	1.4811
H11	2.5144	2.1543	4.1688	3.2783	4.8351	4.2498	3.8553	3.6805	4.1922	3.3684		1.7588	1.0963	2.3076	2.1022
H12	2.6379	2.1439	4.0604	3.1304	4.2731	4.3483	3.5667	2.5894	3.7546	2.8272	1.7588		1.0989	2.9443	2.1079
C13	2.2313	1.5154	3.4848	2.4972	3.8629	3.5555	2.9633	2.6416	3.3846	2.4409	1.0963	1.0989		2.0723	1.4814
H14	3.8090	2.8839	4.1165	3.1142	3.7696	2.7281	2.7382	2.9516	2.4278	2.0721	2.3076	2.9443	2.0723		1.0256
N15	3.4849	2.5111	3.9316	2.8517	3.4396	2.9009	2.5113	2.0897	2.1118	1.4811	2.1022	2.1079	1.4814	1.0256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.365	H1	C2	C13	117.159
C2	C4	H3	119.900	C2	C4	C7	122.662
C2	C13	H11	110.116	C2	C13	H12	109.138
C2	C13	N15	113.833	H3	C4	C7	117.432
C4	C2	C13	122.469	C4	C7	H5	109.956
C4	C7	H6	109.691	C4	C7	C10	110.790
H5	C7	H6	106.588	H5	C7	C10	109.825
H6	C7	C10	109.901	C7	C10	H8	108.998
C7	C10	H9	111.050	C7	C10	N15	112.300
H8	C10	H9	107.670	H8	C10	N15	107.419
H9	C10	N15	109.231	C10	N15	C13	110.956
C10	N15	H14	110.180	H11	C13	H12	106.490
H11	C13	N15	108.350	H12	C13	N15	108.647
C13	N15	H14	110.174

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	H	0.206
2	C	-0.222
3	H	0.209
4	C	-0.183
5	H	0.217
6	H	0.217
7	C	-0.488
8	H	0.226
9	H	0.220
10	C	-0.260
11	H	0.225
12	H	0.235
13	C	-0.302
14	H	0.284
15	N	-0.582

	x	y	z	Total
	0.513	0.892	-0.527	1.156
CHELPG
AIM
ESP

	x	y	z
x	9.584	-0.085	-0.235
y	-0.085	7.357	0.109
z	-0.235	0.109	5.789

<r²>	147.737
(<r²>)^1/2	12.155

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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