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	hartrees
Energy at 0K	-250.546913
Energy at 298.15K	-250.558063
Nuclear repulsion energy	237.182732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3341	3.75
2	A	3084	3060	47.92
3	A	3060	3037	13.43
4	A	3005	2982	43.59
5	A	2970	2948	33.96
6	A	2964	2941	73.90
7	A	2949	2926	18.32
8	A	2916	2894	43.87
9	A	2908	2886	49.55
10	A	1665	1653	2.65
11	A	1464	1453	1.71
12	A	1455	1444	1.21
13	A	1448	1437	4.49
14	A	1444	1433	1.44
15	A	1383	1373	1.68
16	A	1353	1343	7.85
17	A	1332	1322	3.71
18	A	1317	1307	1.05
19	A	1292	1282	0.85
20	A	1225	1216	3.80
21	A	1178	1169	5.24
22	A	1165	1156	3.87
23	A	1081	1073	5.01
24	A	1066	1058	21.97
25	A	1009	1001	1.69
26	A	979	972	8.74
27	A	959	952	0.15
28	A	955	947	4.46
29	A	880	874	3.66
30	A	863	857	2.39
31	A	834	828	35.57
32	A	772	767	68.37
33	A	740	734	21.14
34	A	631	626	17.57
35	A	512	508	0.93
36	A	473	469	0.46
37	A	386	383	0.87
38	A	286	284	6.78
39	A	158	157	1.78

Atom	x (Å)	y (Å)	z (Å)
H1	-1.448	2.101	0.138
C2	-0.798	1.221	0.057
H3	0.976	2.370	-0.094
C4	0.536	1.368	-0.052
H5	2.359	0.360	0.538
H6	1.894	0.076	-1.137
C7	1.482	0.181	-0.113
H8	0.647	-1.139	1.410
H9	1.363	-2.010	0.041
C10	0.762	-1.127	0.311
H11	-2.345	-0.158	-0.581
H12	-1.877	-0.328	1.109
C13	-1.470	-0.144	0.093
H14	-0.493	-1.284	-1.295
N15	-0.592	-1.283	-0.272

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0965	2.4506	2.1237	4.2053	4.1104	3.5124	4.0625	4.9816	3.9157	2.5346	2.6508	2.2457	3.7981	3.5145
C2	1.0965		2.1195	1.3466	3.3078	3.1600	2.5125	3.0808	3.8882	2.8308	2.1684	2.1613	1.5222	2.8636	2.5344
H3	2.4506	2.1195		1.0958	2.5200	2.6821	2.2473	3.8320	4.3998	3.5271	4.2025	4.1072	3.5130	4.1181	3.9796
C4	2.1237	1.3466	1.0958		2.1651	2.1654	1.5193	2.9044	3.4793	2.5312	3.3024	3.1696	2.5159	3.1042	2.8891
H5	4.2053	3.3078	2.5200	2.1651		1.7613	1.1064	2.4372	2.6189	2.1941	4.8626	4.3292	3.8872	3.7681	3.4732
H6	4.1104	3.1600	2.6821	2.1654	1.7613		1.1090	3.0853	2.4539	2.1971	4.2814	4.4075	3.5883	2.7519	2.9622
C7	3.5124	2.5125	2.2473	1.5193	1.1064	1.1090		2.1812	2.1997	1.5520	3.8703	3.6102	2.9768	2.7287	2.5435
H8	4.0625	3.0808	3.8320	2.9044	2.4372	3.0853	2.1812		1.7743	1.1046	3.7249	2.6678	2.6838	2.9392	2.0938
H9	4.9816	3.8882	4.3998	3.4793	2.6189	2.4539	2.1997	1.7743		1.1027	4.1912	3.8039	3.3928	2.3995	2.1093
C10	3.9157	2.8308	3.5271	2.5312	2.1941	2.1971	1.5520	1.1046	1.1027		3.3741	2.8698	2.4479	2.0447	1.4821
H11	2.5346	2.1684	4.2025	3.3024	4.8626	4.2814	3.8703	3.7249	4.1912	3.3741		1.7617	1.1048	2.2818	2.1055
H12	2.6508	2.1613	4.1072	3.1696	4.3292	4.4075	3.6102	2.6678	3.8039	2.8698	1.7617		1.1096	2.9341	2.1141
C13	2.2457	1.5222	3.5130	2.5159	3.8872	3.5883	2.9768	2.6838	3.3928	2.4479	1.1048	1.1096		2.0448	1.4834
H14	3.7981	2.8636	4.1181	3.1042	3.7681	2.7519	2.7287	2.9392	2.3995	2.0447	2.2818	2.9341	2.0448		1.0281
N15	3.5145	2.5344	3.9796	2.8891	3.4732	2.9622	2.5435	2.0938	2.1093	1.4821	2.1055	2.1141	1.4834	1.0281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.402	H1	C2	C13	117.155
C2	C4	H3	120.058	C2	C4	C7	122.370
C2	C13	H11	110.250	C2	C13	H12	109.414
C2	C13	N15	114.952	H3	C4	C7	117.571
C4	C2	C13	122.438	C4	C7	H5	110.095
C4	C7	H6	109.971	C4	C7	C10	111.000
H5	C7	H6	105.313	H5	C7	C10	110.116
H6	C7	C10	110.198	C7	C10	H8	109.221
C7	C10	H9	110.774	C7	C10	N15	113.898
H8	C10	H9	106.997	H8	C10	N15	107.177
H9	C10	N15	108.492	C10	N15	C13	111.264
C10	N15	H14	107.706	H11	C13	H12	105.419
H11	C13	N15	107.982	H12	C13	N15	108.377
C13	N15	H14	107.626

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

using model chemistry: BLYP/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	0.052
2	C	-0.053
3	H	0.054
4	C	-0.041
5	H	0.082
6	H	0.085
7	C	-0.187
8	H	0.093
9	H	0.078
10	C	-0.048
11	H	0.086
12	H	0.099
13	C	-0.072
14	H	0.217
15	N	-0.446

	x	y	z	Total
	0.477	0.710	-0.492	0.986
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>	149.786
(<r²>)^1/2	12.239

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

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

States and conformations

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