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	hartrees
Energy at 0K	-250.365867
Energy at 298.15K	-250.377251
HF Energy	-250.100164
Nuclear repulsion energy	239.490998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3320	0.97
2	A	3205	3042	40.09
3	A	3182	3020	10.44
4	A	3128	2969	39.95
5	A	3100	2942	30.05
6	A	3088	2931	60.73
7	A	3075	2919	16.29
8	A	3045	2890	50.39
9	A	3041	2887	30.86
10	A	1737	1648	1.58
11	A	1540	1462	2.12
12	A	1531	1453	1.61
13	A	1527	1450	4.80
14	A	1518	1441	5.17
15	A	1447	1373	0.47
16	A	1423	1351	8.77
17	A	1401	1330	4.63
18	A	1382	1312	0.34
19	A	1356	1287	0.84
20	A	1286	1220	5.14
21	A	1235	1172	9.68
22	A	1219	1157	4.15
23	A	1146	1088	18.60
24	A	1135	1077	4.62
25	A	1066	1012	2.74
26	A	1028	976	9.49
27	A	1003	952	5.04
28	A	999	948	0.48
29	A	930	883	7.14
30	A	909	863	4.02
31	A	877	832	35.48
32	A	828	786	77.51
33	A	772	733	24.62
34	A	661	627	19.98
35	A	531	504	1.04
36	A	489	464	0.56
37	A	403	382	1.32
38	A	298	283	7.84
39	A	170	161	1.60

Atom	x (Å)	y (Å)	z (Å)
H1	2.370	-0.179	-0.633
C2	1.424	-0.026	-0.199
H3	1.249	2.015	-0.654
C4	0.817	1.169	-0.202
H5	-1.004	2.180	0.343
H6	-0.418	0.951	1.477
C7	-0.519	1.203	0.416
H8	-1.659	0.415	-1.251
H9	-2.311	-0.002	0.347
C10	-1.392	0.109	-0.238
H11	0.490	-0.972	1.459
H12	1.165	-2.099	0.264
C13	0.650	-1.143	0.383
H14	-1.232	-1.934	0.017
N15	-0.647	-1.178	-0.333

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0522	2.4644	2.1015	4.2319	3.6755	3.3704	4.1196	4.7863	3.7939	2.9221	2.4375	2.2185	4.0592	3.1918
C2	1.0522		2.0991	1.3407	3.3259	2.6758	2.3803	3.2879	3.7753	2.8198	2.1243	2.1392	1.4785	3.2773	2.3732
H3	2.4644	2.0991		1.0524	2.4698	2.9080	2.2203	3.3725	4.2132	3.2837	3.7370	4.2160	3.3782	4.7117	3.7270
C4	2.1015	1.3407	1.0524		2.1534	2.0960	1.4722	2.7928	3.3852	2.4504	2.7292	3.3190	2.3911	3.7246	2.7687
H5	4.2319	3.3259	2.4698	2.1534		1.7726	1.0934	2.4664	2.5442	2.1860	3.6632	4.7984	3.7131	4.1333	3.4441
H6	3.6755	2.6758	2.9080	2.0960	1.7726		1.0961	3.0448	2.4024	2.1449	2.1275	3.6447	2.5936	3.3347	2.8042
C7	3.3704	2.3803	2.2203	1.4722	1.0934	1.0961		2.1674	2.1613	1.5450	2.6154	3.7100	2.6221	3.2419	2.4993
H8	4.1196	3.2879	3.3725	2.7928	2.4664	3.0448	2.1674		1.7756	1.0914	3.7263	4.0730	3.2298	2.7030	2.0987
H9	4.7863	3.7753	4.2132	3.3852	2.5442	2.4024	2.1613	1.7756		1.0953	3.1661	4.0602	3.1737	2.2369	2.1483
C10	3.7939	2.8198	3.2837	2.4504	2.1860	2.1449	1.5450	1.0914	1.0953		2.7549	3.4151	2.4746	2.0646	1.4900
H11	2.9221	2.1243	3.7370	2.7292	3.6632	2.1275	2.6154	3.7263	3.1661	2.7549		1.7754	1.1004	2.4433	2.1318
H12	2.4375	2.1392	4.2160	3.3190	4.7984	3.6447	3.7100	4.0730	4.0602	3.4151	1.7754		1.0919	2.4153	2.1180
C13	2.2185	1.4785	3.3782	2.3911	3.7131	2.5936	2.6221	3.2298	3.1737	2.4746	1.1004	1.0919		2.0739	1.4817
H14	4.0592	3.2773	4.7117	3.7246	4.1333	3.3347	3.2419	2.7030	2.2369	2.0646	2.4433	2.4153	2.0739		1.0183
N15	3.1918	2.3732	3.7270	2.7687	3.4441	2.8042	2.4993	2.0987	2.1483	1.4900	2.1318	2.1180	1.4817	1.0183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.398	H1	C2	C13	121.570
C2	C4	H3	122.139	C2	C4	C7	115.527
C2	C13	H11	110.060	C2	C13	H12	111.778
C2	C13	N15	106.588	H3	C4	C7	122.279
C4	C2	C13	115.935	C4	C7	H5	113.322
C4	C7	H6	108.513	C4	C7	C10	108.587
H5	C7	H6	108.118	H5	C7	C10	110.728
H6	C7	C10	107.384	C7	C10	H8	109.387
C7	C10	H9	108.687	C7	C10	N15	110.861
H8	C10	H9	108.586	H8	C10	N15	107.787
H9	C10	N15	111.486	C10	N15	C13	112.761
C10	N15	H14	109.357	H11	C13	H12	108.158
H11	C13	N15	110.428	H12	C13	N15	109.840
C13	N15	H14	110.742

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	H	0.146
2	C	-0.156
3	H	0.148
4	C	-0.135
5	H	0.152
6	H	0.150
7	C	-0.326
8	H	0.157
9	H	0.153
10	C	-0.151
11	H	0.156
12	H	0.163
13	C	-0.170
14	H	0.308
15	N	-0.595

	x	y	z
x	10.041	-0.147	-0.216
y	-0.147	7.994	0.083
z	-0.216	0.083	6.272

<r²>	147.219
(<r²>)^1/2	12.133

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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