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	hartrees
Energy at 0K	-250.352039
Energy at 298.15K	-250.363192
Nuclear repulsion energy	238.626672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3379	0.60
2	A	3099	3067	37.02
3	A	3074	3043	8.84
4	A	3015	2984	33.98
5	A	2981	2951	23.39
6	A	2976	2945	52.17
7	A	2959	2929	20.03
8	A	2931	2900	33.90
9	A	2912	2882	43.08
10	A	1674	1656	2.22
11	A	1446	1431	5.00
12	A	1433	1418	1.90
13	A	1418	1404	7.22
14	A	1414	1400	0.66
15	A	1369	1355	0.70
16	A	1340	1326	4.96
17	A	1320	1306	4.40
18	A	1299	1286	0.98
19	A	1283	1270	0.29
20	A	1216	1204	4.35
21	A	1173	1161	10.73
22	A	1154	1142	4.12
23	A	1093	1082	16.20
24	A	1070	1059	3.39
25	A	1022	1012	3.79
26	A	981	971	5.49
27	A	960	950	0.14
28	A	948	938	2.05
29	A	898	888	4.45
30	A	875	866	7.25
31	A	840	831	12.55
32	A	782	774	84.49
33	A	735	728	20.58
34	A	629	622	18.70
35	A	508	503	1.07
36	A	468	464	0.39
37	A	386	382	0.83
38	A	280	277	6.66
39	A	155	154	1.86

Atom	x (Å)	y (Å)	z (Å)
H1	-1.413	2.110	0.150
C2	-0.776	1.223	0.062
H3	1.012	2.345	-0.094
C4	0.555	1.349	-0.055
H5	2.358	0.322	0.531
H6	1.883	0.038	-1.140
C7	1.475	0.155	-0.115
H8	0.611	-1.119	1.414
H9	1.325	-2.023	0.065
C10	0.735	-1.125	0.315
H11	-2.332	-0.121	-0.594
H12	-1.884	-0.304	1.098
C13	-1.461	-0.124	0.087
H14	-0.502	-1.269	-1.292
N15	-0.604	-1.264	-0.272

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0963	2.4487	2.1206	4.1907	4.1016	3.4980	4.0154	4.9590	3.8873	2.5244	2.6357	2.2357	3.7857	3.4949
C2	1.0963		2.1161	1.3421	3.2937	3.1488	2.4975	3.0392	3.8666	2.8036	2.1576	2.1525	1.5114	2.8491	2.5145
H3	2.4487	2.1161		1.0957	2.5086	2.6780	2.2380	3.7993	4.3822	3.5052	4.1839	4.1014	3.4987	4.0971	3.9576
C4	2.1206	1.3421	1.0957		2.1555	2.1585	1.5085	2.8731	3.4615	2.5088	3.2842	3.1642	2.5012	3.0832	2.8670
H5	4.1907	3.2937	2.5086	2.1555		1.7603	1.1065	2.4307	2.6048	2.1853	4.8425	4.3249	3.8698	3.7460	3.4544
H6	4.1016	3.1488	2.6780	2.1585	1.7603		1.1090	3.0794	2.4523	2.1888	4.2528	4.3950	3.5652	2.7241	2.9385
C7	3.4980	2.4975	2.2380	1.5085	1.1065	1.1090		2.1705	2.1912	1.5408	3.8467	3.6010	2.9560	2.7061	2.5224
H8	4.0154	3.0392	3.7993	2.8731	2.4307	3.0794	2.1705		1.7745	1.1059	3.6997	2.6437	2.6538	2.9298	2.0838
H9	4.9590	3.8666	4.3822	3.4615	2.6048	2.4523	2.1912	1.7745		1.1034	4.1745	3.7845	3.3715	2.3973	2.1009
C10	3.8873	2.8036	3.5052	2.5088	2.1853	2.1888	1.5408	1.1059	1.1034		3.3525	2.8541	2.4237	2.0330	1.4689
H11	2.5244	2.1576	4.1839	3.2842	4.8425	4.2528	3.8467	3.6997	4.1745	3.3525		1.7596	1.1055	2.2704	2.0960
H12	2.6357	2.1525	4.1014	3.1642	4.3249	4.3950	3.6010	2.6437	3.7845	2.8541	1.7596		1.1108	2.9246	2.1062
C13	2.2357	1.5114	3.4987	2.5012	3.8698	3.5652	2.9560	2.6538	3.3715	2.4237	1.1055	1.1108		2.0325	1.4697
H14	3.7857	2.8491	4.0971	3.0832	3.7460	2.7241	2.7061	2.9298	2.3973	2.0330	2.2704	2.9246	2.0325		1.0247
N15	3.4949	2.5145	3.9576	2.8670	3.4544	2.9385	2.5224	2.0838	2.1009	1.4689	2.0960	2.1062	1.4697	1.0247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.503	H1	C2	C13	117.153
C2	C4	H3	120.126	C2	C4	C7	122.247
C2	C13	H11	110.110	C2	C13	H12	109.394
C2	C13	N15	115.011	H3	C4	C7	117.622
C4	C2	C13	122.342	C4	C7	H5	110.084
C4	C7	H6	110.170	C4	C7	C10	110.714
H5	C7	H6	105.222	H5	C7	C10	110.197
H6	C7	C10	110.321	C7	C10	H8	109.078
C7	C10	H9	110.849	C7	C10	N15	113.856
H8	C10	H9	106.870	H8	C10	N15	107.208
H9	C10	N15	108.689	C10	N15	C13	111.132
C10	N15	H14	107.899	H11	C13	H12	105.113
H11	C13	N15	108.128	H12	C13	N15	108.609
C13	N15	H14	107.804

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.089
2	C	-0.059
3	H	0.091
4	C	-0.058
5	H	0.113
6	H	0.113
7	C	-0.276
8	H	0.119
9	H	0.108
10	C	-0.188
11	H	0.118
12	H	0.124
13	C	-0.236
14	H	0.218
15	N	-0.276

	x	y	z	Total
	0.449	0.609	-0.490	0.901
CHELPG
AIM
ESP

	x	y	z
x	10.810	-0.168	-0.220
y	-0.168	8.820	0.073
z	-0.220	0.073	6.831

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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