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	hartrees
Energy at 0K	-250.685461
Energy at 298.15K	-250.696796
Nuclear repulsion energy	239.124983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3360	0.97
2	A	3170	3046	41.33
3	A	3147	3024	10.51
4	A	3087	2966	41.80
5	A	3055	2936	30.58
6	A	3047	2928	68.81
7	A	3034	2915	16.42
8	A	3000	2883	40.78
9	A	2995	2877	47.60
10	A	1732	1664	2.02
11	A	1504	1445	2.56
12	A	1499	1440	3.39
13	A	1490	1431	5.43
14	A	1485	1427	1.65
15	A	1424	1368	0.71
16	A	1399	1344	8.46
17	A	1375	1321	4.28
18	A	1358	1305	0.54
19	A	1333	1281	0.59
20	A	1263	1213	4.35
21	A	1217	1169	9.16
22	A	1199	1152	4.31
23	A	1127	1083	19.89
24	A	1112	1069	3.40
25	A	1046	1005	2.80
26	A	1010	971	8.30
27	A	1001	961	0.16
28	A	984	945	4.47
29	A	915	879	6.09
30	A	894	859	3.52
31	A	860	826	26.27
32	A	807	775	82.00
33	A	761	731	28.13
34	A	654	628	18.93
35	A	528	507	1.06
36	A	487	468	0.51
37	A	399	383	0.95
38	A	294	283	7.57
39	A	167	161	1.79

Atom	x (Å)	y (Å)	z (Å)
H1	-1.454	2.074	0.138
C2	-0.802	1.205	0.057
H3	0.949	2.361	-0.093
C4	0.520	1.361	-0.052
H5	2.339	0.374	0.533
H6	1.876	0.088	-1.131
C7	1.470	0.189	-0.113
H8	0.647	-1.121	1.402
H9	1.368	-1.986	0.048
C10	0.763	-1.112	0.311
H11	-2.326	-0.177	-0.578
H12	-1.861	-0.344	1.101
C13	-1.457	-0.158	0.092
H14	-0.481	-1.287	-1.286
N15	-0.574	-1.271	-0.272

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0891	2.4312	2.1076	4.1755	4.0800	3.4878	4.0272	4.9452	3.8848	2.5171	2.6340	2.2319	3.7774	3.4830
C2	1.0891		2.1036	1.3361	3.2840	3.1361	2.4946	3.0525	3.8591	2.8072	2.1528	2.1467	1.5125	2.8494	2.5084
H3	2.4312	2.1036		1.0886	2.5044	2.6659	2.2338	3.8011	4.3696	3.5009	4.1713	4.0785	3.4883	4.0960	3.9423
C4	2.1076	1.3361	1.0886		2.1507	2.1507	1.5099	2.8795	3.4545	2.5111	3.2775	3.1472	2.4978	3.0885	2.8590
H5	4.1755	3.2840	2.5044	2.1507		1.7510	1.0987	2.4195	2.5981	2.1774	4.8271	4.2983	3.8589	3.7447	3.4407
H6	4.0800	3.1361	2.6659	2.1507	1.7510		1.1014	3.0641	2.4389	2.1809	4.2466	4.3738	3.5594	2.7331	2.9300
C7	3.4878	2.4946	2.2338	1.5099	1.0987	1.1014		2.1649	2.1833	1.5395	3.8415	3.5842	2.9546	2.7131	2.5162
H8	4.0272	3.0525	3.8011	2.8795	2.4195	3.0641	2.1649		1.7616	1.0976	3.6947	2.6422	2.6592	2.9202	2.0773
H9	4.9452	3.8591	4.3696	3.4545	2.5981	2.4389	2.1833	1.7616		1.0955	4.1606	3.7719	3.3656	2.3846	2.0934
C10	3.8848	2.8072	3.5009	2.5111	2.1774	2.1809	1.5395	1.0976	1.0955		3.3475	2.8452	2.4264	2.0319	1.4667
H11	2.5171	2.1528	4.1713	3.2775	4.8271	4.2466	3.8415	3.6947	4.1606	3.3475		1.7500	1.0973	2.2668	2.0887
H12	2.6340	2.1467	4.0785	3.1472	4.2983	4.3738	3.5842	2.6422	3.7719	2.8452	1.7500		1.1018	2.9135	2.0976
C13	2.2319	1.5125	3.4883	2.4978	3.8589	3.5594	2.9546	2.6592	3.3656	2.4264	1.0973	1.1018		2.0319	1.4675
H14	3.7774	2.8494	4.0960	3.0885	3.7447	2.7331	2.7131	2.9202	2.3846	2.0319	2.2668	2.9135	2.0319		1.0185
N15	3.4830	2.5084	3.9423	2.8590	3.4407	2.9300	2.5162	2.0773	2.0934	1.4667	2.0887	2.0976	1.4675	1.0185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.356	H1	C2	C13	117.230
C2	C4	H3	120.014	C2	C4	C7	122.339
C2	C13	H11	110.140	C2	C13	H12	109.389
C2	C13	N15	114.644	H3	C4	C7	117.645
C4	C2	C13	122.410	C4	C7	H5	110.074
C4	C7	H6	109.914	C4	C7	C10	110.868
H5	C7	H6	105.478	H5	C7	C10	110.128
H6	C7	C10	110.245	C7	C10	H8	109.214
C7	C10	H9	110.784	C7	C10	N15	113.631
H8	C10	H9	106.892	H8	C10	N15	107.334
H9	C10	N15	108.715	C10	N15	C13	111.571
C10	N15	H14	108.342	H11	C13	H12	105.455
H11	C13	N15	108.186	H12	C13	N15	108.615
C13	N15	H14	108.286

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

using model chemistry: B3LYP/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	0.076
2	C	-0.082
3	H	0.078
4	C	-0.067
5	H	0.099
6	H	0.100
7	C	-0.218
8	H	0.107
9	H	0.095
10	C	-0.065
11	H	0.102
12	H	0.114
13	C	-0.084
14	H	0.233
15	N	-0.487

	x	y	z	Total
	0.485	0.757	-0.505	1.031
CHELPG
AIM
ESP

	x	y	z
x	10.380	-0.125	-0.219
y	-0.125	8.236	0.088
z	-0.219	0.088	6.417

<r²>	147.610
(<r²>)^1/2	12.149

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

using model chemistry: B3LYP/6-31G**

States and conformations

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