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	hartrees
Energy at 0K	-250.598886
Energy at 298.15K	-250.610103
HF Energy	-250.598886
Nuclear repulsion energy	239.302363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3432	3383	1.05
2	A	3103	3059	46.62
3	A	3077	3034	14.96
4	A	3020	2978	47.26
5	A	2990	2948	31.58
6	A	2981	2939	77.35
7	A	2966	2924	17.86
8	A	2936	2895	41.03
9	A	2923	2882	53.18
10	A	1672	1649	3.23
11	A	1466	1445	5.70
12	A	1460	1440	1.37
13	A	1444	1424	8.05
14	A	1441	1420	0.79
15	A	1388	1369	0.54
16	A	1356	1337	4.06
17	A	1335	1316	4.75
18	A	1323	1305	0.93
19	A	1297	1278	0.10
20	A	1232	1215	3.76
21	A	1184	1167	7.65
22	A	1172	1156	4.33
23	A	1087	1072	7.88
24	A	1082	1067	20.48
25	A	1020	1006	3.01
26	A	988	974	6.60
27	A	969	956	0.05
28	A	958	944	4.20
29	A	892	880	4.52
30	A	871	859	3.60
31	A	839	827	24.09
32	A	777	766	72.03
33	A	742	732	32.85
34	A	631	622	24.54
35	A	517	510	1.04
36	A	478	471	0.33
37	A	389	383	0.86
38	A	284	280	6.84
39	A	153	151	1.72

Atom	x (Å)	y (Å)	z (Å)
H1	-1.448	2.076	0.144
C2	-0.799	1.205	0.060
H3	0.954	2.356	-0.096
C4	0.523	1.357	-0.055
H5	2.338	0.373	0.530
H6	1.871	0.079	-1.133
C7	1.468	0.186	-0.114
H8	0.639	-1.110	1.405
H9	1.364	-1.987	0.056
C10	0.761	-1.110	0.314
H11	-2.321	-0.166	-0.585
H12	-1.865	-0.340	1.097
C13	-1.457	-0.153	0.090
H14	-0.482	-1.288	-1.285
N15	-0.576	-1.271	-0.272

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0894	2.4300	2.1073	4.1692	4.0788	3.4843	4.0114	4.9418	3.8801	2.5144	2.6296	2.2291	3.7801	3.4832
C2	1.0894		2.1032	1.3360	3.2793	3.1341	2.4914	3.0383	3.8556	2.8025	2.1483	2.1436	1.5088	2.8501	2.5076
H3	2.4300	2.1032		1.0887	2.4988	2.6656	2.2310	3.7905	4.3657	3.4962	4.1633	4.0789	3.4847	4.0937	3.9408
C4	2.1073	1.3360	1.0887		2.1460	2.1484	1.5063	2.8689	3.4505	2.5063	3.2707	3.1479	2.4946	3.0860	2.8573
H5	4.1692	3.2793	2.4988	2.1460		1.7526	1.0990	2.4186	2.5966	2.1760	4.8216	4.3003	3.8563	3.7426	3.4405
H6	4.0788	3.1341	2.6656	2.1484	1.7526		1.1012	3.0614	2.4373	2.1775	4.2357	4.3712	3.5534	2.7259	2.9245
C7	3.4843	2.4914	2.2310	1.5063	1.0990	1.1012		2.1615	2.1819	1.5371	3.8348	3.5846	2.9512	2.7102	2.5147
H8	4.0114	3.0383	3.7905	2.8689	2.4186	3.0614	2.1615		1.7644	1.0976	3.6899	2.6376	2.6527	2.9193	2.0769
H9	4.9418	3.8556	4.3657	3.4505	2.5966	2.4373	2.1819	1.7644		1.0953	4.1607	3.7713	3.3650	2.3868	2.0940
C10	3.8801	2.8025	3.4962	2.5063	2.1760	2.1775	1.5371	1.0976	1.0953		3.3464	2.8459	2.4255	2.0326	1.4680
H11	2.5144	2.1483	4.1633	3.2707	4.8216	4.2357	3.8348	3.6899	4.1607	3.3464		1.7517	1.0973	2.2651	2.0893
H12	2.6296	2.1436	4.0789	3.1479	4.3003	4.3712	3.5846	2.6376	3.7713	2.8459	1.7517		1.1024	2.9127	2.0981
C13	2.2291	1.5088	3.4847	2.4946	3.8563	3.5534	2.9512	2.6527	3.3650	2.4255	1.0973	1.1024		2.0319	1.4686
H14	3.7801	2.8501	4.0937	3.0860	3.7426	2.7259	2.7102	2.9193	2.3868	2.0326	2.2651	2.9127	2.0319		1.0173
N15	3.4832	2.5076	3.9408	2.8573	3.4405	2.9245	2.5147	2.0769	2.0940	1.4680	2.0893	2.0981	1.4686	1.0173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.203	H1	C2	C13	117.446
C2	C4	H3	119.851	C2	C4	C7	122.327
C2	C13	H11	110.074	C2	C13	H12	109.299
C2	C13	N15	114.698	H3	C4	C7	117.818
C4	C2	C13	122.348	C4	C7	H5	110.018
C4	C7	H6	109.915	C4	C7	C10	110.905
H5	C7	H6	105.619	H5	C7	C10	110.280
H6	C7	C10	109.973	C7	C10	H8	109.015
C7	C10	H9	111.011	C7	C10	N15	113.435
H8	C10	H9	107.048	H8	C10	N15	107.086
H9	C10	N15	108.978	C10	N15	C13	111.191
C10	N15	H14	108.254	H11	C13	H12	105.600
H11	C13	N15	108.348	H12	C13	N15	108.417
C13	N15	H14	108.116

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

using model chemistry: B97D3/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
1	H	0.095
2	C	-0.140
3	H	0.099
4	C	-0.130
5	H	0.064
6	H	0.071
7	C	-0.119
8	H	0.064
9	H	0.071
10	C	-0.060
11	H	0.072
12	H	0.074
13	C	-0.058
14	H	0.086
15	N	-0.187

	x	y	z	Total
	0.461	0.593	-0.469	0.886
CHELPG
AIM
ESP

	x	y	z
x	11.647	-0.070	-0.230
y	-0.070	9.676	0.029
z	-0.230	0.029	7.634

<r²>	147.694
(<r²>)^1/2	12.153

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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