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	hartrees
Energy at 0K	-250.589694
Energy at 298.15K	-250.601029
Nuclear repulsion energy	240.781876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3375	1.24
2	A	3173	3042	45.86
3	A	3148	3018	14.31
4	A	3098	2970	46.60
5	A	3070	2943	31.78
6	A	3060	2933	70.37
7	A	3044	2918	19.33
8	A	3014	2889	43.15
9	A	3009	2884	48.71
10	A	1739	1667	1.98
11	A	1509	1447	7.52
12	A	1496	1434	3.77
13	A	1484	1423	11.26
14	A	1480	1419	1.80
15	A	1423	1364	0.58
16	A	1398	1340	5.09
17	A	1377	1320	4.48
18	A	1355	1299	0.77
19	A	1337	1281	0.25
20	A	1268	1215	5.23
21	A	1221	1171	14.03
22	A	1203	1153	4.57
23	A	1143	1096	15.72
24	A	1111	1065	3.80
25	A	1058	1015	4.59
26	A	1013	971	6.53
27	A	996	955	0.10
28	A	980	939	3.94
29	A	929	890	7.19
30	A	909	871	13.57
31	A	865	829	6.26
32	A	817	783	103.64
33	A	755	723	35.26
34	A	649	622	26.17
35	A	523	502	1.18
36	A	478	458	0.48
37	A	399	382	1.35
38	A	286	275	8.87
39	A	168	161	1.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.407	2.088	0.151
C2	-0.776	1.207	0.063
H3	0.984	2.331	-0.097
C4	0.542	1.339	-0.056
H5	2.337	0.331	0.522
H6	1.861	0.040	-1.132
C7	1.463	0.158	-0.115
H8	0.593	-1.090	1.405
H9	1.321	-2.001	0.093
C10	0.733	-1.109	0.320
H11	-2.317	-0.135	-0.578
H12	-1.857	-0.325	1.091
C13	-1.450	-0.135	0.089
H14	-0.483	-1.255	-1.290
N15	-0.587	-1.249	-0.281

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0872	2.4160	2.0977	4.1525	4.0642	3.4687	3.9587	4.9155	3.8503	2.5098	2.6283	2.2243	3.7552	3.4632
C2	1.0872		2.0946	1.3299	3.2665	3.1215	2.4790	2.9917	3.8324	2.7756	2.1413	2.1380	1.5018	2.8242	2.4872
H3	2.4160	2.0946		1.0865	2.4929	2.6625	2.2252	3.7566	4.3494	3.4742	4.1481	4.0664	3.4699	4.0541	3.9143
C4	2.0977	1.3299	1.0865		2.1388	2.1417	1.4993	2.8353	3.4334	2.4843	3.2586	3.1368	2.4824	3.0505	2.8332
H5	4.1525	3.2665	2.4929	2.1388		1.7459	1.0956	2.4169	2.5802	2.1655	4.8051	4.2831	3.8402	3.7091	3.4200
H6	4.0642	3.1215	2.6625	2.1417	1.7459		1.0981	3.0533	2.4412	2.1682	4.2179	4.3474	3.5332	2.6830	2.8949
C7	3.4687	2.4790	2.2252	1.4993	1.0956	1.0981		2.1510	2.1740	1.5259	3.8195	3.5655	2.9349	2.6771	2.4926
H8	3.9587	2.9917	3.7566	2.8353	2.4169	3.0533	2.1510		1.7555	1.0946	3.6488	2.5857	2.6109	2.9073	2.0647
H9	4.9155	3.8324	4.3494	3.4334	2.5802	2.4412	2.1740	1.7555		1.0924	4.1429	3.7287	3.3401	2.3928	2.0845
C10	3.8503	2.7756	3.4742	2.4843	2.1655	2.1682	1.5259	1.0946	1.0924		3.3248	2.8135	2.4009	2.0231	1.4571
H11	2.5098	2.1413	4.1481	3.2586	4.8051	4.2179	3.8195	3.6488	4.1429	3.3248		1.7425	1.0941	2.2632	2.0788
H12	2.6283	2.1380	4.0664	3.1368	4.2831	4.3474	3.5655	2.5857	3.7287	2.8135	1.7425		1.0984	2.9025	2.0859
C13	2.2243	1.5018	3.4699	2.4824	3.8402	3.5332	2.9349	2.6109	3.3401	2.4009	1.0941	1.0984		2.0223	1.4567
H14	3.7552	2.8242	4.0541	3.0505	3.7091	2.6830	2.6771	2.9073	2.3928	2.0231	2.2632	2.9025	2.0223		1.0144
N15	3.4632	2.4872	3.9143	2.8332	3.4200	2.8949	2.4926	2.0647	2.0845	1.4571	2.0788	2.0859	1.4567	1.0144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.093	H1	C2	C13	117.542
C2	C4	H3	119.850	C2	C4	C7	122.270
C2	C13	H11	110.157	C2	C13	H12	109.643
C2	C13	N15	114.413	H3	C4	C7	117.873
C4	C2	C13	122.365	C4	C7	H5	110.048
C4	C7	H6	110.127	C4	C7	C10	110.405
H5	C7	H6	105.470	H5	C7	C10	110.313
H6	C7	C10	110.372	C7	C10	H8	109.233
C7	C10	H9	111.186	C7	C10	N15	113.336
H8	C10	H9	106.780	H8	C10	N15	107.168
H9	C10	N15	108.855	C10	N15	C13	110.964
C10	N15	H14	108.551	H11	C13	H12	105.257
H11	C13	N15	108.323	H12	C13	N15	108.633
C13	N15	H14	108.516

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

using model chemistry: B1B95/6-311G*

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	0.192
2	C	-0.204
3	H	0.197
4	C	-0.164
5	H	0.221
6	H	0.216
7	C	-0.469
8	H	0.231
9	H	0.223
10	C	-0.360
11	H	0.222
12	H	0.233
13	C	-0.350
14	H	0.301
15	N	-0.488

	x	y	z	Total
	0.519	0.756	-0.500	1.045
CHELPG
AIM
ESP

	x	y	z
x	10.761	-0.127	-0.258
y	-0.127	8.626	0.048
z	-0.258	0.048	6.872

<r²>	145.780
(<r²>)^1/2	12.074

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

using model chemistry: B1B95/6-311G*

States and conformations

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