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	hartrees
Energy at 0K	-250.629703
Energy at 298.15K	-250.640938
Nuclear repulsion energy	237.134337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3522	3386	0.73
2	A	3188	3064	56.82
3	A	3154	3032	12.12
4	A	3117	2996	53.99
5	A	3082	2962	34.60
6	A	3067	2948	86.45
7	A	3050	2932	18.47
8	A	3018	2901	63.13
9	A	3014	2897	44.26
10	A	1712	1646	2.74
11	A	1511	1452	5.57
12	A	1506	1447	8.94
13	A	1503	1444	7.64
14	A	1492	1434	10.02
15	A	1420	1365	0.55
16	A	1390	1336	0.55
17	A	1369	1316	4.61
18	A	1367	1314	2.42
19	A	1327	1276	0.18
20	A	1258	1209	3.59
21	A	1230	1183	11.26
22	A	1200	1153	6.67
23	A	1136	1092	16.68
24	A	1114	1071	1.60
25	A	1059	1017	4.97
26	A	1016	977	0.08
27	A	1012	973	1.41
28	A	983	945	6.55
29	A	913	878	3.39
30	A	889	854	6.92
31	A	850	817	13.07
32	A	776	746	16.18
33	A	697	670	142.95
34	A	648	623	74.59
35	A	527	507	3.32
36	A	486	467	0.60
37	A	394	378	1.58
38	A	280	269	14.42
39	A	153	147	3.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.521	2.047	0.137
C2	-0.848	1.192	0.055
H3	0.887	2.396	-0.094
C4	0.486	1.383	-0.055
H5	2.342	0.451	0.532
H6	1.883	0.144	-1.140
C7	1.480	0.234	-0.118
H8	0.706	-1.112	1.408
H9	1.437	-1.957	0.038
C10	0.811	-1.099	0.315
H11	-2.337	-0.241	-0.585
H12	-1.873	-0.388	1.104
C13	-1.475	-0.197	0.094
H14	-0.492	-1.418	-1.278
N15	-0.538	-1.285	-0.267

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0910	2.4442	2.1222	4.1984	4.1035	3.5154	4.0682	4.9786	3.9201	2.5343	2.6431	2.2444	3.8813	3.4974
C2	1.0910		2.1171	1.3515	3.3094	3.1599	2.5234	3.0905	3.8904	2.8407	2.1642	2.1556	1.5244	2.9523	2.5173
H3	2.4442	2.1171		1.0906	2.5087	2.6760	2.2424	3.8204	4.3894	3.5200	4.1946	4.0993	3.5126	4.2249	3.9513
C4	2.1222	1.3515	1.0906		2.1589	2.1600	1.5211	2.9008	3.4737	2.5307	3.2996	3.1690	2.5222	3.2085	2.8655
H5	4.1984	3.3094	2.5087	2.1589		1.7612	1.1009	2.4264	2.6187	2.1892	4.8605	4.3356	3.8962	3.8468	3.4561
H6	4.1035	3.1599	2.6760	2.1600	1.7612		1.1028	3.0753	2.4490	2.1932	4.2737	4.4073	3.5935	2.8451	2.9433
C7	3.5154	2.5234	2.2424	1.5211	1.1009	1.1028		2.1770	2.1963	1.5528	3.8753	3.6225	2.9938	2.8218	2.5301
H8	4.0682	3.0905	3.8204	2.9008	2.4264	3.0753	2.1770		1.7681	1.0987	3.7408	2.6956	2.7055	2.9571	2.0933
H9	4.9786	3.8904	4.3894	3.4737	2.6187	2.4490	2.1963	1.7681		1.0970	4.1927	3.8149	3.4030	2.3965	2.1080
C10	3.9201	2.8407	3.5200	2.5307	2.1892	2.1932	1.5528	1.0987	1.0970		3.3854	2.8869	2.4678	2.0825	1.4807
H11	2.5343	2.1642	4.1946	3.2996	4.8605	4.2737	3.8753	3.7408	4.1927	3.3854		1.7581	1.0988	2.2957	2.1049
H12	2.6431	2.1556	4.0993	3.1690	4.3356	4.4073	3.6225	2.6956	3.8149	2.8869	1.7581		1.1022	2.9397	2.1134
C13	2.2444	1.5244	3.5126	2.5222	3.8962	3.5935	2.9938	2.7055	3.4030	2.4678	1.0988	1.1022		2.0832	1.4809
H14	3.8813	2.9523	4.2249	3.2085	3.8468	2.8451	2.8218	2.9571	2.3965	2.0825	2.2957	2.9397	2.0832		1.0211
N15	3.4974	2.5173	3.9513	2.8655	3.4561	2.9433	2.5301	2.0933	2.1080	1.4807	2.1049	2.1134	1.4809	1.0211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.281	H1	C2	C13	117.255
C2	C4	H3	119.827	C2	C4	C7	122.801
C2	C13	H11	110.120	C2	C13	H12	109.255
C2	C13	N15	113.772	H3	C4	C7	117.369
C4	C2	C13	122.458	C4	C7	H5	109.813
C4	C7	H6	109.786	C4	C7	C10	110.823
H5	C7	H6	106.113	H5	C7	C10	109.998
H6	C7	C10	110.200	C7	C10	H8	109.178
C7	C10	H9	110.787	C7	C10	N15	113.010
H8	C10	H9	107.275	H8	C10	N15	107.568
H9	C10	N15	108.814	C10	N15	C13	112.866
C10	N15	H14	111.366	H11	C13	H12	106.025
H11	C13	N15	108.452	H12	C13	N15	108.921
C13	N15	H14	111.411

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

using model chemistry: B3LYP/LANL2DZ

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	0.195
2	C	-0.182
3	H	0.204
4	C	-0.184
5	H	0.190
6	H	0.191
7	C	-0.380
8	H	0.201
9	H	0.208
10	C	-0.396
11	H	0.201
12	H	0.208
13	C	-0.411
14	H	0.248
15	N	-0.293

	x	y	z	Total
	0.587	0.911	-0.609	1.243
CHELPG
AIM
ESP

	x	y	z
x	10.116	-0.009	-0.222
y	-0.009	7.844	0.088
z	-0.222	0.088	6.252

<r²>	149.885
(<r²>)^1/2	12.243

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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