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	hartrees
Energy at 0K	-249.874327
Energy at 298.15K	-249.885764
HF Energy	-249.013351
Nuclear repulsion energy	240.166040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3343	0.12
2	A	3255	3048	33.35
3	A	3232	3026	6.91
4	A	3187	2984	33.72
5	A	3160	2959	24.06
6	A	3151	2951	32.66
7	A	3123	2925	31.11
8	A	3098	2901	62.38
9	A	3097	2900	8.21
10	A	1737	1627	1.37
11	A	1544	1446	1.69
12	A	1535	1437	2.67
13	A	1532	1435	2.04
14	A	1512	1416	7.82
15	A	1453	1360	0.31
16	A	1428	1337	8.15
17	A	1409	1319	4.42
18	A	1385	1297	0.15
19	A	1359	1273	0.95
20	A	1294	1211	5.20
21	A	1243	1164	11.22
22	A	1221	1144	4.57
23	A	1161	1088	15.16
24	A	1140	1067	4.72
25	A	1082	1014	2.89
26	A	1037	971	9.68
27	A	1007	943	4.47
28	A	993	930	0.05
29	A	944	884	6.82
30	A	924	865	6.88
31	A	886	830	23.77
32	A	839	786	82.51
33	A	774	725	25.85
34	A	662	620	18.11
35	A	529	496	1.01
36	A	487	456	0.68
37	A	407	381	1.90
38	A	299	280	7.37
39	A	173	162	1.47

Atom	x (Å)	y (Å)	z (Å)
H1	-1.420	2.085	0.145
C2	-0.787	1.207	0.060
H3	0.979	2.338	-0.094
C4	0.543	1.347	-0.051
H5	2.344	0.333	0.514
H6	1.848	0.036	-1.137
C7	1.467	0.161	-0.117
H8	0.585	-1.079	1.408
H9	1.331	-1.996	0.105
C10	0.738	-1.108	0.326
H11	-2.323	-0.149	-0.569
H12	-1.838	-0.341	1.100
C13	-1.454	-0.143	0.093
H14	-0.460	-1.221	-1.300
N15	-0.583	-1.256	-0.291

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0848	2.4233	2.1054	4.1670	4.0634	3.4782	3.9520	4.9214	3.8569	2.5132	2.6404	2.2287	3.7332	3.4711
C2	1.0848		2.1022	1.3412	3.2816	3.1215	2.4908	2.9874	3.8406	2.7846	2.1440	2.1415	1.5070	2.8027	2.4965
H3	2.4233	2.1022		1.0843	2.5004	2.6723	2.2312	3.7532	4.3533	3.4797	4.1613	4.0669	3.4803	4.0244	3.9237
C4	2.1054	1.3412	1.0843		2.1422	2.1444	1.5044	2.8305	3.4380	2.4905	3.2739	3.1372	2.4956	3.0264	2.8455
H5	4.1670	3.2816	2.5004	2.1422		1.7486	1.0936	2.4264	2.5727	2.1658	4.8149	4.2764	3.8507	3.6831	3.4258
H6	4.0634	3.1215	2.6723	2.1444	1.7486		1.0958	3.0517	2.4372	2.1634	4.2136	4.3284	3.5284	2.6333	2.8798
C7	3.4782	2.4908	2.2312	1.5044	1.0936	1.0958		2.1542	2.1731	1.5290	3.8295	3.5579	2.9445	2.6502	2.4979
H8	3.9520	2.9874	3.7532	2.8305	2.4264	3.0517	2.1542		1.7596	1.0929	3.6366	2.5514	2.5998	2.9054	2.0684
H9	4.9214	3.8406	4.3533	3.4380	2.5727	2.4372	2.1731	1.7596		1.0912	4.1495	3.7118	3.3454	2.4043	2.0897
C10	3.8569	2.7846	3.4797	2.4905	2.1658	2.1634	1.5290	1.0929	1.0912		3.3297	2.7971	2.4059	2.0223	1.4647
H11	2.5132	2.1440	4.1613	3.2739	4.8149	4.2136	3.8295	3.6366	4.1495	3.3297		1.7487	1.0925	2.2707	2.0812
H12	2.6404	2.1415	4.0669	3.1372	4.2764	4.3284	3.5579	2.5514	3.7118	2.7971	1.7487		1.0958	2.9048	2.0856
C13	2.2287	1.5070	3.4803	2.4956	3.8507	3.5284	2.9445	2.5998	3.3454	2.4059	1.0925	1.0958		2.0231	1.4647
H14	3.7332	2.8027	4.0244	3.0264	3.6831	2.6333	2.6502	2.9054	2.4043	2.0223	2.2707	2.9048	2.0231		1.0171
N15	3.4711	2.4965	3.9237	2.8455	3.4258	2.8798	2.4979	2.0684	2.0897	1.4647	2.0812	2.0856	1.4647	1.0171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.045	H1	C2	C13	117.683
C2	C4	H3	119.786	C2	C4	C7	122.061
C2	C13	H11	110.106	C2	C13	H12	109.720
C2	C13	N15	114.293	H3	C4	C7	118.153
C4	C2	C13	122.265	C4	C7	H5	110.080
C4	C7	H6	110.128	C4	C7	C10	110.375
H5	C7	H6	106.009	H5	C7	C10	110.239
H6	C7	C10	109.922	C7	C10	H8	109.364
C7	C10	H9	110.963	C7	C10	N15	113.081
H8	C10	H9	107.346	H8	C10	N15	107.043
H9	C10	N15	108.814	C10	N15	C13	110.427
C10	N15	H14	107.778	H11	C13	H12	106.094
H11	C13	N15	108.062	H12	C13	N15	108.223
C13	N15	H14	107.841

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

using model chemistry: MP2/6-31G**

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

using model chemistry: MP2/6-31G**

States and conformations

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