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	hartrees
Energy at 0K	-249.095504
Energy at 298.15K	-249.107228
HF Energy	-249.095504
Nuclear repulsion energy	241.299164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3399	0.96
2	A	3309	2999	38.07
3	A	3283	2975	14.92
4	A	3210	2909	60.79
5	A	3190	2892	39.05
6	A	3178	2881	83.79
7	A	3160	2864	20.36
8	A	3141	2847	53.25
9	A	3133	2840	42.31
10	A	1854	1681	2.80
11	A	1629	1477	10.79
12	A	1623	1471	1.76
13	A	1610	1460	2.73
14	A	1602	1452	3.28
15	A	1538	1394	0.41
16	A	1526	1383	12.02
17	A	1493	1353	4.84
18	A	1474	1336	0.21
19	A	1439	1305	0.91
20	A	1364	1236	4.28
21	A	1311	1188	17.81
22	A	1295	1174	5.57
23	A	1226	1111	20.81
24	A	1212	1098	2.08
25	A	1118	1014	1.96
26	A	1116	1011	1.49
27	A	1089	987	10.48
28	A	1063	963	11.24
29	A	975	884	11.83
30	A	949	860	3.87
31	A	909	823	26.44
32	A	865	784	63.67
33	A	818	741	51.99
34	A	718	651	24.39
35	A	566	513	1.05
36	A	521	472	0.55
37	A	434	394	0.65
38	A	308	280	8.01
39	A	186	168	1.81

Atom	x (Å)	y (Å)	z (Å)
H1	-1.529	1.983	0.138
C2	-0.849	1.155	0.059
H3	0.808	2.383	-0.091
C4	0.441	1.373	-0.051
H5	2.295	0.479	0.521
H6	1.839	0.170	-1.125
C7	1.444	0.253	-0.114
H8	0.685	-1.070	1.391
H9	1.452	-1.902	0.066
C10	0.810	-1.066	0.314
H11	-2.295	-0.284	-0.566
H12	-1.813	-0.439	1.091
C13	-1.436	-0.230	0.094
H14	-0.406	-1.279	-1.274
N15	-0.500	-1.278	-0.280

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0749	2.3819	2.0715	4.1272	4.0277	3.4492	3.9741	4.8980	3.8476	2.4939	2.6184	2.2156	3.7277	3.4452
C2	1.0749		2.0675	1.3133	3.2485	3.0973	2.4699	3.0123	3.8262	2.7840	2.1332	2.1293	1.5046	2.8101	2.4810
H3	2.3819	2.0675		1.0745	2.4920	2.6508	2.2227	3.7595	4.3361	3.4729	4.1183	4.0282	3.4491	4.0348	3.8921
C4	2.0715	1.3133	1.0745		2.1358	2.1338	1.5047	2.8475	3.4300	2.4943	3.2400	3.1096	2.4734	3.0412	2.8231
H5	4.1272	3.2485	2.4920	2.1358		1.7355	1.0854	2.3982	2.5666	2.1532	4.7777	4.2474	3.8219	3.6887	3.3974
H6	4.0277	3.0973	2.6508	2.1338	1.7355		1.0880	3.0329	2.4215	2.1578	4.1954	4.3143	3.5169	2.6757	2.8776
C7	3.4492	2.4699	2.2227	1.5047	1.0854	1.0880		2.1433	2.1631	1.5253	3.8040	3.5410	2.9280	2.6674	2.4805
H8	3.9741	3.0123	3.7595	2.8475	2.3982	3.0329	2.1433		1.7421	1.0843	3.6496	2.5930	2.6240	2.8868	2.0586
H9	4.8980	3.8262	4.3361	3.4300	2.5666	2.4215	2.1631	1.7421		1.0825	4.1300	3.7216	3.3376	2.3746	2.0788
C10	3.8476	2.7840	3.4729	2.4943	2.1532	2.1578	1.5253	1.0843	1.0825		3.3205	2.8068	2.4071	2.0113	1.4541
H11	2.4939	2.1332	4.1183	3.2400	4.7777	4.1954	3.8040	3.6496	4.1300	3.3205		1.7326	1.0837	2.2493	2.0712
H12	2.6184	2.1293	4.0282	3.1096	4.2474	4.3143	3.5410	2.5930	3.7216	2.8068	1.7326		1.0867	2.8776	2.0756
C13	2.2156	1.5046	3.4491	2.4734	3.8219	3.5169	2.9280	2.6240	3.3376	2.4071	1.0837	1.0867		2.0081	1.4541
H14	3.7277	2.8101	4.0348	3.0412	3.6887	2.6757	2.6674	2.8868	2.3746	2.0113	2.2493	2.8776	2.0081		0.9985
N15	3.4452	2.4810	3.8921	2.8231	3.3974	2.8776	2.4805	2.0586	2.0788	1.4541	2.0712	2.0756	1.4541	0.9985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.986	H1	C2	C13	117.418
C2	C4	H3	119.629	C2	C4	C7	122.295
C2	C13	H11	109.944	C2	C13	H12	109.454
C2	C13	N15	113.965	H3	C4	C7	118.075
C4	C2	C13	122.594	C4	C7	H5	110.043
C4	C7	H6	109.728	C4	C7	C10	110.813
H5	C7	H6	105.970	H5	C7	C10	109.980
H6	C7	C10	110.195	C7	C10	H8	109.265
C7	C10	H9	110.947	C7	C10	N15	112.697
H8	C10	H9	107.030	H8	C10	N15	107.492
H9	C10	N15	109.194	C10	N15	C13	111.728
C10	N15	H14	108.760	H11	C13	H12	105.940
H11	C13	N15	108.525	H12	C13	N15	108.695
C13	N15	H14	108.494

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

using model chemistry: HF/Def2TZVPP

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	0.067
2	C	-0.137
3	H	0.073
4	C	-0.165
5	H	0.040
6	H	0.033
7	C	-0.001
8	H	0.039
9	H	0.059
10	C	0.014
11	H	0.051
12	H	0.040
13	C	0.087
14	H	0.106
15	N	-0.307

	x	y	z	Total
	0.493	0.726	-0.491	1.006
CHELPG
AIM
ESP

	x	y	z
x	10.833	0.045	-0.191
y	0.045	8.801	0.010
z	-0.191	0.010	7.373

<r²>	145.929
(<r²>)^1/2	12.080

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

using model chemistry: HF/Def2TZVPP

States and conformations

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