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	hartrees
Energy at 0K	-250.765594
Energy at 298.15K	-250.776946
Nuclear repulsion energy	239.814439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3503	3386	0.18
2	A	3154	3048	36.43
3	A	3130	3025	11.49
4	A	3066	2963	42.93
5	A	3039	2938	28.35
6	A	3029	2928	67.06
7	A	3014	2913	16.09
8	A	2987	2887	33.61
9	A	2975	2875	46.69
10	A	1713	1656	2.45
11	A	1497	1447	6.93
12	A	1493	1443	1.48
13	A	1480	1430	7.52
14	A	1475	1426	2.21
15	A	1421	1373	0.37
16	A	1392	1345	4.17
17	A	1366	1320	5.27
18	A	1358	1312	0.52
19	A	1326	1282	0.06
20	A	1258	1216	3.68
21	A	1214	1173	9.69
22	A	1198	1158	4.47
23	A	1119	1082	22.81
24	A	1110	1073	2.62
25	A	1041	1006	3.44
26	A	1008	974	5.87
27	A	1007	973	0.13
28	A	980	948	5.50
29	A	911	881	5.20
30	A	889	859	4.14
31	A	852	824	17.79
32	A	791	765	66.62
33	A	755	730	51.31
34	A	654	632	25.03
35	A	529	511	1.15
36	A	488	472	0.37
37	A	401	387	0.73
38	A	287	278	7.28
39	A	165	159	1.83

Atom	x (Å)	y (Å)	z (Å)
H1	-1.466	2.054	0.141
C2	-0.810	1.194	0.059
H3	0.920	2.362	-0.091
C4	0.504	1.362	-0.053
H5	2.328	0.400	0.527
H6	1.867	0.107	-1.131
C7	1.464	0.204	-0.116
H8	0.670	-1.112	1.398
H9	1.385	-1.966	0.042
C10	0.776	-1.101	0.309
H11	-2.310	-0.193	-0.590
H12	-1.868	-0.353	1.089
C13	-1.454	-0.169	0.089
H14	-0.484	-1.327	-1.272
N15	-0.559	-1.273	-0.263

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0849	2.4170	2.0972	4.1566	4.0642	3.4747	4.0208	4.9292	3.8743	2.5088	2.6177	2.2232	3.7942	3.4714
C2	1.0849		2.0930	1.3295	3.2703	3.1245	2.4861	3.0499	3.8473	2.8010	2.1431	2.1383	1.5072	2.8694	2.4998
H3	2.4170	2.0930		1.0842	2.4929	2.6578	2.2263	3.7887	4.3549	3.4894	4.1482	4.0665	3.4746	4.1203	3.9280
C4	2.0972	1.3295	1.0842		2.1416	2.1434	1.5053	2.8729	3.4434	2.5041	3.2592	3.1415	2.4891	3.1133	2.8485
H5	4.1566	3.2703	2.4929	2.1416		1.7456	1.0945	2.4073	2.5923	2.1698	4.8069	4.2994	3.8492	3.7581	3.4288
H6	4.0642	3.1245	2.6578	2.1434	1.7456		1.0968	3.0520	2.4296	2.1734	4.2223	4.3688	3.5485	2.7572	2.9228
C7	3.4747	2.4861	2.2263	1.5053	1.0945	1.0968		2.1570	2.1763	1.5347	3.8239	3.5859	2.9483	2.7337	2.5086
H8	4.0208	3.0499	3.7887	2.8729	2.4073	3.0520	2.1570		1.7547	1.0936	3.6982	2.6668	2.6673	2.9161	2.0723
H9	4.9292	3.8473	4.3549	3.4434	2.5923	2.4296	2.1763	1.7547		1.0910	4.1470	3.7789	3.3605	2.3719	2.0868
C10	3.8743	2.8010	3.4894	2.5041	2.1698	2.1734	1.5347	1.0936	1.0910		3.3404	2.8562	2.4273	2.0344	1.4631
H11	2.5088	2.1431	4.1482	3.2592	4.8069	4.2223	3.8239	3.6982	4.1470	3.3404		1.7435	1.0928	2.2556	2.0827
H12	2.6177	2.1383	4.0665	3.1415	4.2994	4.3688	3.5859	2.6668	3.7789	2.8562	1.7435		1.0978	2.9049	2.0939
C13	2.2232	1.5072	3.4746	2.4891	3.8492	3.5485	2.9483	2.6673	3.3605	2.4273	1.0928	1.0978		2.0337	1.4638
H14	3.7942	2.8694	4.1203	3.1133	3.7581	2.7572	2.7337	2.9161	2.3719	2.0344	2.2556	2.9049	2.0337		1.0133
N15	3.4714	2.4998	3.9280	2.8485	3.4288	2.9228	2.5086	2.0723	2.0868	1.4631	2.0827	2.0939	1.4638	1.0133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.263	H1	C2	C13	117.180
C2	C4	H3	119.909	C2	C4	C7	122.442
C2	C13	H11	110.001	C2	C13	H12	109.335
C2	C13	N15	114.569	H3	C4	C7	117.646
C4	C2	C13	122.555	C4	C7	H5	109.918
C4	C7	H6	109.917	C4	C7	C10	110.911
H5	C7	H6	105.607	H5	C7	C10	110.103
H6	C7	C10	110.254	C7	C10	H8	109.151
C7	C10	H9	110.832	C7	C10	N15	113.590
H8	C10	H9	106.874	H8	C10	N15	107.413
H9	C10	N15	108.712	C10	N15	C13	112.056
C10	N15	H14	109.125	H11	C13	H12	105.485
H11	C13	N15	108.228	H12	C13	N15	108.823
C13	N15	H14	109.016

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.109	0.105
2	C	-0.150	-0.269
3	H	0.111	0.107
4	C	-0.140	-0.182
5	H	0.083	-0.028
6	H	0.085	-0.001
7	C	-0.153	0.117
8	H	0.081	0.048
9	H	0.092	-0.003
10	C	-0.093	0.175
11	H	0.088	-0.006
12	H	0.090	0.018
13	C	-0.083	0.337
14	H	0.092	0.354
15	N	-0.213	-0.772

	x	y	z	Total
	0.454	0.615	-0.499	0.913
CHELPG
AIM
ESP	0.442	0.574	-0.485	0.872

	x	y	z
x	11.389	-0.043	-0.229
y	-0.043	9.372	0.030
z	-0.229	0.030	7.491

<r²>	147.411
(<r²>)^1/2	12.141

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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