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	hartrees
Energy at 0K	-43.461354
Energy at 298.15K	-43.472495
Nuclear repulsion energy	128.279305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3407	2.52
2	A	3167	3067	65.03
3	A	3128	3029	18.23
4	A	3107	3009	70.09
5	A	3070	2973	37.36
6	A	3058	2962	118.29
7	A	3042	2946	24.68
8	A	3010	2915	73.62
9	A	3005	2910	58.26
10	A	1702	1648	2.74
11	A	1502	1454	3.60
12	A	1493	1446	5.25
13	A	1491	1444	4.52
14	A	1482	1435	9.79
15	A	1410	1366	0.56
16	A	1383	1339	1.74
17	A	1358	1315	4.54
18	A	1355	1312	1.78
19	A	1314	1273	0.32
20	A	1248	1208	3.64
21	A	1215	1176	12.85
22	A	1186	1149	7.68
23	A	1125	1090	15.12
24	A	1097	1062	1.60
25	A	1045	1012	6.29
26	A	1009	977	0.18
27	A	1001	970	1.16
28	A	975	944	8.65
29	A	903	874	4.19
30	A	883	855	7.21
31	A	838	812	8.54
32	A	765	740	18.15
33	A	682	660	103.97
34	A	627	607	127.37
35	A	514	497	5.66
36	A	475	460	0.84
37	A	374	362	2.52
38	A	276	267	15.49
39	A	147	142	4.66

Atom	x (Å)	y (Å)	z (Å)
H1	-1.579	2.042	0.150
C2	-0.886	1.198	0.055
H3	0.844	2.447	-0.077
C4	0.461	1.420	-0.052
H5	2.363	0.516	0.490
H6	1.856	0.174	-1.175
C7	1.481	0.275	-0.136
H8	0.716	-1.048	1.437
H9	1.480	-1.926	0.089
C10	0.834	-1.067	0.339
H11	-2.338	-0.284	-0.623
H12	-1.907	-0.415	1.089
C13	-1.489	-0.218	0.082
H14	-0.463	-1.459	-1.264
N15	-0.516	-1.296	-0.253

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0966	2.4676	2.1431	4.2413	4.1292	3.5457	4.0591	5.0111	3.9404	2.5655	2.6508	2.2630	3.9379	3.5271
C2	1.0966		2.1377	1.3694	3.3481	3.1751	2.5479	3.0857	3.9190	2.8581	2.1823	2.1712	1.5392	2.9968	2.5406
H3	2.4676	2.1377		1.0964	2.5210	2.7196	2.2638	3.8109	4.4216	3.5385	4.2282	4.1373	3.5451	4.2872	3.9865
C4	2.1431	1.3694	1.0964		2.1742	2.1816	1.5353	2.8936	3.5000	2.5448	3.3259	3.2057	2.5499	3.2580	2.8935
H5	4.2413	3.3481	2.5210	2.1742		1.7736	1.1079	2.4613	2.6272	2.2064	4.8963	4.4113	3.9422	3.8688	3.4819
H6	4.1292	3.1751	2.7196	2.1816	1.7736		1.1091	3.1014	2.4794	2.2089	4.2549	4.4313	3.5947	2.8387	2.9392
C7	3.5457	2.5479	2.2638	1.5353	1.1079	1.1091		2.1940	2.2125	1.5645	3.8902	3.6686	3.0185	2.8397	2.5440
H8	4.0591	3.0857	3.8109	2.8936	2.4613	3.1014	2.1940		1.7812	1.1044	3.7616	2.7204	2.7176	2.9757	2.1058
H9	5.0111	3.9190	4.4216	3.5000	2.6272	2.4794	2.2125	1.7812		1.1037	4.2166	3.8416	3.4251	2.4135	2.1206
C10	3.9404	2.8581	3.5385	2.5448	2.2064	2.2089	1.5645	1.1044	1.1037		3.4052	2.9154	2.4860	2.0990	1.4913
H11	2.5655	2.1823	4.2282	3.3259	4.8963	4.2549	3.8902	3.7616	4.2166	3.4052		1.7700	1.1051	2.3036	2.1170
H12	2.6508	2.1712	4.1373	3.2057	4.4113	4.4313	3.6686	2.7204	3.8416	2.9154	1.7700		1.1086	2.9516	2.1247
C13	2.2630	1.5392	3.5451	2.5499	3.9422	3.5947	3.0185	2.7176	3.4251	2.4860	1.1051	1.1086		2.0983	1.4905
H14	3.9379	2.9968	4.2872	3.2580	3.8688	2.8387	2.8397	2.9757	2.4135	2.0990	2.3036	2.9516	2.0983		1.0252
N15	3.5271	2.5406	3.9865	2.8935	3.4819	2.9392	2.5440	2.1058	2.1206	1.4913	2.1170	2.1247	1.4905	1.0252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.289	H1	C2	C13	117.322
C2	C4	H3	119.796	C2	C4	C7	122.496
C2	C13	H11	110.153	C2	C13	H12	109.084
C2	C13	N15	113.964	H3	C4	C7	117.707
C4	C2	C13	122.373	C4	C7	H5	109.623
C4	C7	H6	110.130	C4	C7	C10	110.357
H5	C7	H6	106.264	H5	C7	C10	110.132
H6	C7	C10	110.255	C7	C10	H8	109.366
C7	C10	H9	110.856	C7	C10	N15	112.697
H8	C10	H9	107.540	H8	C10	N15	107.502
H9	C10	N15	108.696	C10	N15	C13	112.969
C10	N15	H14	111.707	H11	C13	H12	106.181
H11	C13	N15	108.384	H12	C13	N15	108.778
C13	N15	H14	111.703

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

using model chemistry: B3LYP/CEP-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	0.249
2	C	-0.274
3	H	0.250
4	C	-0.306
5	H	0.117
6	H	0.125
7	C	-0.122
8	H	0.157
9	H	0.189
10	C	-0.366
11	H	0.166
12	H	0.153
13	C	-0.354
14	H	0.221
15	N	-0.207

	x	y	z	Total
	0.581	0.964	-0.645	1.297
CHELPG
AIM
ESP

	x	y	z
x	10.403	0.090	-0.234
y	0.090	8.074	0.077
z	-0.234	0.077	6.305

<r²>	125.948
(<r²>)^1/2	11.223

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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