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	hartrees
Energy at 0K	-249.032594
Energy at 298.15K	-249.044326
Nuclear repulsion energy	240.401409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3407	0.99
2	A	3321	3024	37.46
3	A	3295	3000	14.69
4	A	3225	2937	60.06
5	A	3206	2919	38.30
6	A	3191	2905	81.14
7	A	3172	2889	19.40
8	A	3154	2872	55.82
9	A	3144	2863	45.88
10	A	1856	1690	3.51
11	A	1623	1478	11.26
12	A	1606	1463	1.93
13	A	1594	1451	3.73
14	A	1586	1444	2.76
15	A	1528	1391	2.12
16	A	1514	1379	11.71
17	A	1484	1351	3.88
18	A	1455	1325	0.18
19	A	1427	1300	1.45
20	A	1353	1232	4.56
21	A	1303	1186	19.12
22	A	1286	1171	6.40
23	A	1224	1115	16.38
24	A	1200	1093	2.11
25	A	1118	1018	4.06
26	A	1095	997	0.74
27	A	1084	987	9.61
28	A	1057	963	10.32
29	A	978	891	13.19
30	A	951	866	7.32
31	A	911	829	21.80
32	A	870	793	68.03
33	A	813	741	42.20
34	A	709	646	25.92
35	A	564	513	0.98
36	A	519	473	0.55
37	A	432	393	0.67
38	A	310	282	7.90
39	A	186	169	1.80

Atom	x (Å)	y (Å)	z (Å)
H1	-1.499	2.027	0.134
C2	-0.829	1.178	0.059
H3	0.875	2.377	-0.094
C4	0.478	1.369	-0.052
H5	2.312	0.431	0.537
H6	1.862	0.137	-1.127
C7	1.459	0.223	-0.113
H8	0.679	-1.105	1.395
H9	1.412	-1.941	0.039
C10	0.789	-1.088	0.309
H11	-2.306	-0.234	-0.581
H12	-1.843	-0.395	1.095
C13	-1.449	-0.199	0.093
H14	-0.453	-1.307	-1.271
N15	-0.533	-1.270	-0.272

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0838	2.4099	2.0919	4.1509	4.0567	3.4731	4.0171	4.9216	3.8691	2.5049	2.6275	2.2269	3.7664	3.4590
C2	1.0838		2.0882	1.3255	3.2636	3.1192	2.4850	3.0447	3.8405	2.7961	2.1413	2.1392	1.5111	2.8438	2.4879
H3	2.4099	2.0882		1.0832	2.4998	2.6569	2.2314	3.7913	4.3528	3.4892	4.1433	4.0593	3.4740	4.0888	3.9126
C4	2.0919	1.3255	1.0832		2.1422	2.1424	1.5097	2.8729	3.4405	2.5033	3.2560	3.1328	2.4891	3.0850	2.8347
H5	4.1509	3.2636	2.4998	2.1422		1.7493	1.0925	2.4004	2.5858	2.1631	4.7975	4.2728	3.8393	3.7329	3.4120
H6	4.0567	3.1192	2.6569	2.1424	1.7493		1.0948	3.0499	2.4246	2.1710	4.2193	4.3525	3.5444	2.7317	2.9059
C7	3.4731	2.4850	2.2314	1.5097	1.0925	1.0948		2.1553	2.1699	1.5317	3.8211	3.5697	2.9457	2.7088	2.4944
H8	4.0171	3.0447	3.7913	2.8729	2.4004	3.0499	2.1553		1.7538	1.0916	3.6836	2.6370	2.6537	2.9030	2.0673
H9	4.9216	3.8405	4.3528	3.4405	2.5858	2.4246	2.1699	1.7538		1.0896	4.1371	3.7549	3.3496	2.3647	2.0805
C10	3.8691	2.7961	3.4892	2.5033	2.1631	2.1710	1.5317	1.0916	1.0896		3.3319	2.8334	2.4182	2.0216	1.4558
H11	2.5049	2.1413	4.1433	3.2560	4.7975	4.2193	3.8211	3.6836	4.1371	3.3319		1.7458	1.0906	2.2498	2.0762
H12	2.6275	2.1392	4.0593	3.1328	4.2728	4.3525	3.5697	2.6370	3.7549	2.8334	1.7458		1.0939	2.8918	2.0856
C13	2.2269	1.5111	3.4740	2.4891	3.8393	3.5444	2.9457	2.6537	3.3496	2.4182	1.0906	1.0939		2.0202	1.4555
H14	3.7664	2.8438	4.0888	3.0850	3.7329	2.7317	2.7088	2.9030	2.3647	2.0216	2.2498	2.8918	2.0202		1.0029
N15	3.4590	2.4879	3.9126	2.8347	3.4120	2.9059	2.4944	2.0673	2.0805	1.4558	2.0762	2.0856	1.4555	1.0029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.174	H1	C2	C13	117.275
C2	C4	H3	119.866	C2	C4	C7	122.309
C2	C13	H11	109.727	C2	C13	H12	109.368
C2	C13	N15	113.980	H3	C4	C7	117.823
C4	C2	C13	122.550	C4	C7	H5	109.785
C4	C7	H6	109.658	C4	C7	C10	110.788
H5	C7	H6	106.209	H5	C7	C10	109.903
H6	C7	C10	110.393	C7	C10	H8	109.345
C7	C10	H9	110.613	C7	C10	N15	113.199
H8	C10	H9	107.030	H8	C10	N15	107.637
H9	C10	N15	108.791	C10	N15	C13	112.329
C10	N15	H14	109.230	H11	C13	H12	106.099
H11	C13	N15	108.407	H12	C13	N15	108.959
C13	N15	H14	109.136

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.379
2	C	0.170
3	H	-0.407
4	C	0.025
5	H	-0.023
6	H	-0.010
7	C	0.198
8	H	-0.163
9	H	-0.153
10	C	0.780
11	H	-0.062
12	H	-0.054
13	C	0.673
14	H	-0.033
15	N	-0.564

	x	y	z	Total
	0.523	0.780	-0.464	1.047
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.940
(<r²>)^1/2	12.122

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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