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	hartrees
Energy at 0K	-247.614280
Energy at 298.15K	-247.625931
Nuclear repulsion energy	239.638676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3329	0.49
2	A	3344	3018	35.17
3	A	3316	2993	9.11
4	A	3266	2948	39.05
5	A	3235	2920	28.34
6	A	3230	2915	60.97
7	A	3214	2901	16.04
8	A	3195	2884	44.61
9	A	3181	2871	29.41
10	A	1868	1686	0.87
11	A	1658	1497	2.77
12	A	1647	1487	2.94
13	A	1646	1485	2.10
14	A	1631	1472	7.75
15	A	1557	1405	0.52
16	A	1521	1373	0.30
17	A	1494	1349	0.20
18	A	1494	1348	7.71
19	A	1449	1308	0.17
20	A	1390	1255	3.93
21	A	1346	1215	8.08
22	A	1329	1200	3.80
23	A	1226	1107	2.52
24	A	1193	1077	21.59
25	A	1151	1039	0.29
26	A	1114	1006	1.84
27	A	1082	977	8.12
28	A	1056	953	13.97
29	A	946	854	2.65
30	A	927	837	2.72
31	A	884	798	24.66
32	A	838	756	15.71
33	A	771	696	143.02
34	A	722	652	57.55
35	A	569	513	2.58
36	A	518	468	1.07
37	A	428	386	1.42
38	A	311	281	12.45
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	-0.053
H5	2.299	0.534	0.517
H6	1.838	0.201	-1.136
C7	1.456	0.283	-0.120
H8	0.715	-1.061	1.399
H9	1.495	-1.887	0.065
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	2.0805	4.1449	4.0429	3.4738	3.9997	4.9252	3.8786	2.5010	2.6271	2.2198	3.8200	3.4581
C2	1.0751		2.0764	1.3175	3.2650	3.1109	2.4935	3.0368	3.8532	2.8149	2.1459	2.1405	1.5174	2.9082	2.4953
H3	2.4022	2.0764		1.0748	2.4796	2.6502	2.2197	3.7665	4.3462	3.4848	4.1393	4.0422	3.4691	4.1460	3.9002
C4	2.0805	1.3175	1.0748		2.1425	2.1427	1.5169	2.8608	3.4481	2.5136	3.2546	3.1195	2.4902	3.1485	2.8310
H5	4.1449	3.2650	2.4796	2.1425		1.7477	1.0856	2.4139	2.5909	2.1684	4.8068	4.2714	3.8557	3.7835	3.4180
H6	4.0429	3.1109	2.6502	2.1427	1.7477		1.0878	3.0454	2.4333	2.1707	4.2147	4.3327	3.5436	2.7646	2.8850
C7	3.4738	2.4935	2.2197	1.5169	1.0856	1.0878		2.1587	2.1782	1.5429	3.8363	3.5690	2.9661	2.7676	2.4994
H8	3.9997	3.0368	3.7665	2.8608	2.4139	3.0454	2.1587		1.7519	1.0832	3.6793	2.6152	2.6549	2.9273	2.0745
H9	4.9252	3.8532	4.3462	3.4481	2.5909	2.4333	2.1782	1.7519		1.0821	4.1591	3.7473	3.3722	2.3907	2.0925
C10	3.8786	2.8149	3.4848	2.5136	2.1684	2.1707	1.5429	1.0832	1.0821		3.3559	2.8325	2.4467	2.0666	1.4730
H11	2.5010	2.1459	4.1393	3.2546	4.8068	4.2147	3.8363	3.6793	4.1591	3.3559		1.7443	1.0838	2.2842	2.0862
H12	2.6271	2.1405	4.0422	3.1195	4.2714	4.3327	3.5690	2.6152	3.7473	2.8325	1.7443		1.0856	2.9109	2.0898
C13	2.2198	1.5174	3.4691	2.4902	3.8557	3.5436	2.9661	2.6549	3.3722	2.4467	1.0838	1.0856		2.0673	1.4732
H14	3.8200	2.9082	4.1460	3.1485	3.7835	2.7646	2.7676	2.9273	2.3907	2.0666	2.2842	2.9109	2.0673		1.0060
N15	3.4581	2.4953	3.9002	2.8310	3.4180	2.8850	2.4994	2.0745	2.0925	1.4730	2.0862	2.0898	1.4732	1.0060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.483	H1	C2	C13	116.765
C2	C4	H3	120.112	C2	C4	C7	123.068
C2	C13	H11	110.050	C2	C13	H12	109.518
C2	C13	N15	113.092	H3	C4	C7	116.819
C4	C2	C13	122.749	C4	C7	H5	109.710
C4	C7	H6	109.594	C4	C7	C10	110.466
H5	C7	H6	107.056	H5	C7	C10	109.952
H6	C7	C10	109.999	C7	C10	H8	109.332
C7	C10	H9	110.935	C7	C10	N15	111.917
H8	C10	H9	108.016	H8	C10	N15	107.511
H9	C10	N15	108.995	C10	N15	C13	112.287
C10	N15	H14	111.555	H11	C13	H12	107.032
H11	C13	N15	108.389	H12	C13	N15	108.568
C13	N15	H14	111.601

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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Number	Element	Mulliken	CHELPG
1	H	0.219	0.118
2	C	-0.254	-0.318
3	H	0.222	0.129
4	C	-0.201	-0.189
5	H	0.214	-0.029
6	H	0.215	0.008
7	C	-0.483	0.078
8	H	0.222	0.019
9	H	0.218	-0.016
10	C	-0.192	0.315
11	H	0.220	-0.035
12	H	0.230	-0.022
13	C	-0.222	0.522
14	H	0.299	0.409
15	N	-0.706	-0.988

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

	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>	147.521
(<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)