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	hartrees
Energy at 0K	-250.422316
Energy at 298.15K	-250.433488
Nuclear repulsion energy	239.041166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3412	3389	0.48
2	A	3086	3065	36.57
3	A	3062	3041	11.17
4	A	3004	2983	37.82
5	A	2974	2953	24.34
6	A	2965	2944	59.84
7	A	2950	2929	16.66
8	A	2924	2903	32.60
9	A	2903	2883	45.52
10	A	1664	1653	2.82
11	A	1443	1433	6.26
12	A	1434	1424	2.26
13	A	1418	1408	11.46
14	A	1415	1405	0.66
15	A	1371	1361	0.52
16	A	1338	1329	2.59
17	A	1316	1307	4.72
18	A	1302	1293	0.77
19	A	1279	1270	0.03
20	A	1215	1206	3.83
21	A	1173	1165	10.49
22	A	1154	1146	4.38
23	A	1089	1081	19.78
24	A	1070	1062	2.63
25	A	1019	1012	4.27
26	A	979	972	4.40
27	A	960	953	0.06
28	A	944	937	3.44
29	A	895	889	4.67
30	A	872	866	7.63
31	A	835	829	10.91
32	A	771	766	80.28
33	A	732	727	37.39
34	A	626	621	25.54
35	A	511	508	1.24
36	A	471	468	0.34
37	A	387	385	0.80
38	A	278	276	7.06
39	A	156	155	1.95

Atom	x (Å)	y (Å)	z (Å)
H1	-1.429	2.094	0.149
C2	-0.788	1.212	0.061
H3	0.980	2.352	-0.096
C4	0.539	1.352	-0.056
H5	2.346	0.350	0.532
H6	1.880	0.061	-1.137
C7	1.471	0.171	-0.115
H8	0.633	-1.117	1.409
H9	1.346	-2.004	0.056
C10	0.750	-1.116	0.313
H11	-2.323	-0.143	-0.595
H12	-1.882	-0.318	1.094
C13	-1.458	-0.138	0.087
H14	-0.502	-1.300	-1.285
N15	-0.590	-1.267	-0.267

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0939	2.4346	2.1129	4.1760	4.0903	3.4892	4.0183	4.9499	3.8831	2.5210	2.6297	2.2328	3.7991	3.4886
C2	1.0939		2.1087	1.3390	3.2840	3.1421	2.4928	3.0426	3.8594	2.8013	2.1506	2.1462	1.5077	2.8643	2.5082
H3	2.4346	2.1087		1.0931	2.5036	2.6724	2.2353	3.7968	4.3740	3.4998	4.1692	4.0906	3.4895	4.1166	3.9480
C4	2.1129	1.3390	1.0931		2.1484	2.1524	1.5055	2.8724	3.4538	2.5049	3.2740	3.1582	2.4961	3.1031	2.8597
H5	4.1760	3.2840	2.5036	2.1484		1.7570	1.1035	2.4200	2.6021	2.1791	4.8291	4.3176	3.8615	3.7600	3.4458
H6	4.0903	3.1421	2.6724	2.1524	1.7570		1.1058	3.0698	2.4437	2.1828	4.2426	4.3901	3.5609	2.7471	2.9356
C7	3.4892	2.4928	2.2353	1.5055	1.1035	1.1058		2.1645	2.1856	1.5367	3.8373	3.5979	2.9524	2.7248	2.5173
H8	4.0183	3.0426	3.7968	2.8724	2.4200	3.0698	2.1645		1.7687	1.1026	3.7022	2.6576	2.6606	2.9291	2.0800
H9	4.9499	3.8594	4.3740	3.4538	2.6021	2.4437	2.1856	1.7687		1.0999	4.1657	3.7873	3.3686	2.3890	2.0963
C10	3.8831	2.8013	3.4998	2.5049	2.1791	2.1828	1.5367	1.1026	1.0999		3.3491	2.8592	2.4255	2.0378	1.4671
H11	2.5210	2.1506	4.1692	3.2740	4.8291	4.2426	3.8373	3.7022	4.1657	3.3491		1.7553	1.1020	2.2656	2.0922
H12	2.6297	2.1462	4.0906	3.1582	4.3176	4.3901	3.5979	2.6576	3.7873	2.8592	1.7553		1.1075	2.9210	2.1034
C13	2.2328	1.5077	3.4895	2.4961	3.8615	3.5609	2.9524	2.6606	3.3686	2.4255	1.1020	1.1075		2.0367	1.4677
H14	3.7991	2.8643	4.1166	3.1031	3.7600	2.7471	2.7248	2.9291	2.3890	2.0378	2.2656	2.9210	2.0367		1.0224
N15	3.4886	2.5082	3.9480	2.8597	3.4458	2.9356	2.5173	2.0800	2.0963	1.4671	2.0922	2.1034	1.4677	1.0224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.227	H1	C2	C13	117.351
C2	C4	H3	119.888	C2	C4	C7	122.303
C2	C13	H11	110.021	C2	C13	H12	109.355
C2	C13	N15	114.906	H3	C4	C7	117.802
C4	C2	C13	122.421	C4	C7	H5	109.909
C4	C7	H6	110.090	C4	C7	C10	110.845
H5	C7	H6	105.367	H5	C7	C10	110.168
H6	C7	C10	110.325	C7	C10	H8	109.080
C7	C10	H9	110.896	C7	C10	N15	113.846
H8	C10	H9	106.840	H8	C10	N15	107.228
H9	C10	N15	108.656	C10	N15	C13	111.477
C10	N15	H14	108.562	H11	C13	H12	105.208
H11	C13	N15	108.171	H12	C13	N15	108.726
C13	N15	H14	108.430

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

using model chemistry: PBEPBE/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	0.094
2	C	-0.150
3	H	0.098
4	C	-0.124
5	H	0.075
6	H	0.081
7	C	-0.144
8	H	0.075
9	H	0.080
10	C	-0.088
11	H	0.081
12	H	0.083
13	C	-0.069
14	H	0.092
15	N	-0.185

	x	y	z	Total
	0.454	0.555	-0.494	0.871
CHELPG
AIM
ESP

	x	y	z
x	11.760	-0.092	-0.235
y	-0.092	9.774	0.037
z	-0.235	0.037	7.705

<r²>	148.059
(<r²>)^1/2	12.168

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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