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	hartrees
Energy at 0K	-43.478985
Energy at 298.15K	-43.490224
Nuclear repulsion energy	128.781287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3392	4.28
2	A	3131	3052	65.30
3	A	3100	3021	17.69
4	A	3059	2981	61.90
5	A	3025	2948	41.21
6	A	3009	2932	100.49
7	A	2990	2914	19.46
8	A	2958	2882	75.26
9	A	2955	2880	53.15
10	A	1682	1639	2.76
11	A	1510	1472	3.79
12	A	1505	1467	4.97
13	A	1501	1463	5.08
14	A	1487	1450	7.99
15	A	1413	1377	0.75
16	A	1385	1349	3.00
17	A	1361	1327	1.44
18	A	1361	1326	4.85
19	A	1321	1288	0.10
20	A	1251	1219	3.57
21	A	1219	1188	11.43
22	A	1195	1165	7.03
23	A	1127	1098	21.42
24	A	1105	1076	1.33
25	A	1043	1016	3.81
26	A	1005	980	3.29
27	A	1004	978	0.11
28	A	975	950	7.49
29	A	901	878	3.62
30	A	879	857	4.59
31	A	837	816	10.60
32	A	769	749	14.45
33	A	682	664	110.60
34	A	633	616	102.88
35	A	520	507	4.54
36	A	480	467	0.65
37	A	386	376	1.99
38	A	275	268	15.13
39	A	151	147	3.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.603	2.010	0.137
C2	-0.899	1.180	0.053
H3	0.795	2.449	-0.094
C4	0.431	1.420	-0.057
H5	2.333	0.553	0.518
H6	1.871	0.216	-1.148
C7	1.472	0.301	-0.122
H8	0.743	-1.064	1.420
H9	1.507	-1.895	0.057
C10	0.851	-1.057	0.325
H11	-2.334	-0.316	-0.596
H12	-1.881	-0.442	1.099
C13	-1.480	-0.237	0.092
H14	-0.450	-1.452	-1.267
N15	-0.496	-1.297	-0.259

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0920	2.4494	2.1272	4.2141	4.1155	3.5275	4.0743	4.9931	3.9326	2.5463	2.6483	2.2508	3.9095	3.5093
C2	1.0920		2.1222	1.3565	3.3245	3.1689	2.5343	3.0979	3.9043	2.8528	2.1725	2.1650	1.5316	2.9779	2.5280
H3	2.4494	2.1222		1.0916	2.5163	2.6930	2.2521	3.8258	4.4048	3.5317	4.2064	4.1163	3.5251	4.2594	3.9654
C4	2.1272	1.3565	1.0916		2.1676	2.1705	1.5296	2.9073	3.4878	2.5420	3.3100	3.1865	2.5344	3.2388	2.8781
H5	4.2141	3.3245	2.5163	2.1676		1.7616	1.1021	2.4406	2.6250	2.1974	4.8764	4.3685	3.9171	3.8667	3.4683
H6	4.1155	3.1689	2.6930	2.1705	1.7616		1.1043	3.0826	2.4581	2.1980	4.2743	4.4224	3.6012	2.8605	2.9463
C7	3.5275	2.5343	2.2521	1.5296	1.1021	1.1043		2.1841	2.2038	1.5589	3.8849	3.6447	3.0079	2.8420	2.5384
H8	4.0743	3.0979	3.8258	2.9073	2.4406	3.0826	2.1841		1.7693	1.0998	3.7539	2.7158	2.7183	2.9647	2.0990
H9	4.9931	3.9043	4.4048	3.4878	2.6250	2.4581	2.2038	1.7693		1.0976	4.2043	3.8311	3.4166	2.4041	2.1144
C10	3.9326	2.8528	3.5317	2.5420	2.1974	2.1980	1.5589	1.0998	1.0976		3.3973	2.9053	2.4817	2.0931	1.4872
H11	2.5463	2.1725	4.2064	3.3100	4.8764	4.2743	3.8849	3.7539	4.2043	3.3973		1.7594	1.0997	2.2998	2.1104
H12	2.6483	2.1650	4.1163	3.1865	4.3685	4.4224	3.6447	2.7158	3.8311	2.9053	1.7594		1.1037	2.9437	2.1195
C13	2.2508	1.5316	3.5251	2.5344	3.9171	3.6012	3.0079	2.7183	3.4166	2.4817	1.0997	1.1037		2.0931	1.4877
H14	3.9095	2.9779	4.2594	3.2388	3.8667	2.8605	2.8420	2.9647	2.4041	2.0931	2.2998	2.9437	2.0931		1.0210
N15	3.5093	2.5280	3.9654	2.8781	3.4683	2.9463	2.5384	2.0990	2.1144	1.4872	2.1104	2.1195	1.4877	1.0210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.245	H1	C2	C13	117.176
C2	C4	H3	119.807	C2	C4	C7	122.712
C2	C13	H11	110.226	C2	C13	H12	109.408
C2	C13	N15	113.704	H3	C4	C7	117.478
C4	C2	C13	122.571	C4	C7	H5	109.835
C4	C7	H6	109.938	C4	C7	C10	110.776
H5	C7	H6	105.962	H5	C7	C10	110.147
H6	C7	C10	110.073	C7	C10	H8	109.248
C7	C10	H9	110.917	C7	C10	N15	112.862
H8	C10	H9	107.256	H8	C10	N15	107.510
H9	C10	N15	108.840	C10	N15	C13	113.072
C10	N15	H14	111.784	H11	C13	H12	105.978
H11	C13	N15	108.373	H12	C13	N15	108.854
C13	N15	H14	111.750

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

using model chemistry: B3LYP/CEP-121G

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	0.128
2	C	-0.106
3	H	0.132
4	C	-0.032
5	H	0.133
6	H	0.132
7	C	-0.330
8	H	0.149
9	H	0.149
10	C	-0.273
11	H	0.148
12	H	0.155
13	C	-0.348
14	H	0.246
15	N	-0.282

	x	y	z	Total
	0.490	0.783	-0.662	1.136
CHELPG
AIM
ESP

	x	y	z
x	11.389	0.049	-0.231
y	0.049	8.958	0.093
z	-0.231	0.093	7.237

<r²>	125.678
(<r²>)^1/2	11.211

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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