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	hartrees
Energy at 0K	-250.602253
Energy at 298.15K	-250.613572
Nuclear repulsion energy	238.584208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3565	3429	0.43
2	A	3191	3069	43.63
3	A	3163	3043	11.76
4	A	3092	2974	47.96
5	A	3061	2945	40.99
6	A	3040	2925	44.36
7	A	3025	2910	37.50
8	A	2914	2803	116.67
9	A	2874	2765	110.81
10	A	1741	1675	1.78
11	A	1551	1492	2.93
12	A	1540	1481	0.76
13	A	1526	1468	3.36
14	A	1519	1461	4.52
15	A	1452	1397	3.89
16	A	1433	1379	2.31
17	A	1394	1341	3.73
18	A	1365	1313	23.31
19	A	1306	1256	1.83
20	A	1268	1220	1.05
21	A	1241	1194	1.44
22	A	1236	1189	5.71
23	A	1158	1114	25.19
24	A	1115	1073	0.24
25	A	1085	1044	0.14
26	A	1054	1014	3.88
27	A	1022	983	8.39
28	A	1004	965	9.32
29	A	949	913	1.91
30	A	909	874	4.02
31	A	855	823	1.67
32	A	813	783	22.56
33	A	679	654	22.58
34	A	617	593	91.44
35	A	527	507	2.14
36	A	465	448	61.51
37	A	396	381	4.86
38	A	288	277	3.01
39	A	178	171	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	-1.306	2.168	0.178
C2	-0.715	1.262	0.070
H3	1.120	2.291	-0.036
C4	0.620	1.325	-0.036
H5	2.392	0.206	0.466
H6	1.821	-0.042	-1.186
C7	1.486	0.090	-0.146
H8	0.652	-1.161	1.412
H9	1.238	-2.069	0.003
C10	0.709	-1.158	0.304
H11	-2.303	0.031	-0.677
H12	-1.962	-0.178	1.044
C13	-1.482	-0.038	0.050
H14	-1.080	-2.054	-0.327
N15	-0.612	-1.154	-0.333

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0878	2.4391	2.1137	4.1962	4.0656	3.4961	4.0546	4.9456	3.8919	2.5086	2.5857	2.2171	4.2584	3.4325
C2	1.0878		2.1066	1.3402	3.3047	3.1160	2.5028	3.0881	3.8615	2.8179	2.1439	2.1395	1.5097	3.3593	2.4515
H3	2.4391	2.1066		1.0884	2.4931	2.6935	2.2336	3.7728	4.3615	3.4905	4.1516	4.0945	3.4935	4.8787	3.8675
C4	2.1137	1.3402	1.0884		2.1548	2.1524	1.5121	2.8768	3.4494	2.5078	3.2597	3.1765	2.5064	3.7929	2.7838
H5	4.1962	3.3047	2.4931	2.1548		1.7647	1.0991	2.4067	2.5924	2.1723	4.8351	4.4087	3.9039	4.2175	3.3929
H6	4.0656	3.1160	2.6935	2.1524	1.7647		1.0998	3.0605	2.4207	2.1684	4.1563	4.3937	3.5273	3.6332	2.8083
C7	3.4961	2.5028	2.2336	1.5121	1.0991	1.0998		2.1658	2.1785	1.5383	3.8268	3.6580	2.9779	3.3488	2.4469
H8	4.0546	3.0881	3.7728	2.8768	2.4067	3.0605	2.1658		1.7757	1.1091	3.8098	2.8164	2.7691	2.6111	2.1541
H9	4.9456	3.8615	4.3615	3.4494	2.5924	2.4207	2.1785	1.7757		1.0950	4.1728	3.8600	3.3951	2.3412	2.0912
C10	3.8919	2.8179	3.4905	2.5078	2.1723	2.1684	1.5383	1.1091	1.0950		3.3842	2.9402	2.4745	2.0978	1.4670
H11	2.5086	2.1439	4.1516	3.2597	4.8351	4.1563	3.8268	3.8098	4.1728	3.3842		1.7672	1.0989	2.4426	2.0934
H12	2.5857	2.1395	4.0945	3.1765	4.4087	4.3937	3.6580	2.8164	3.8600	2.9402	1.7672		1.1125	2.4855	2.1610
C13	2.2171	1.5097	3.4935	2.5064	3.9039	3.5273	2.9779	2.7691	3.3951	2.4745	1.0989	1.1125		2.0901	1.4661
H14	4.2584	3.3593	4.8787	3.7929	4.2175	3.6332	3.3488	2.6111	2.3412	2.0978	2.4426	2.4855	2.0901		1.0139
N15	3.4325	2.4515	3.8675	2.7838	3.3929	2.8083	2.4469	2.1541	2.0912	1.4670	2.0934	2.1610	1.4661	1.0139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.689	H1	C2	C13	116.255
C2	C4	H3	119.966	C2	C4	C7	122.570
C2	C13	H11	109.536	C2	C13	H12	108.409
C2	C13	N15	110.933	H3	C4	C7	117.462
C4	C2	C13	123.055	C4	C7	H5	110.213
C4	C7	H6	109.986	C4	C7	C10	110.596
H5	C7	H6	106.746	H5	C7	C10	109.779
H6	C7	C10	109.442	C7	C10	H8	108.708
C7	C10	H9	110.512	C7	C10	N15	108.995
H8	C10	H9	107.337	H8	C10	N15	112.738
H9	C10	N15	108.546	C10	N15	C13	115.057
C10	N15	H14	114.226	H11	C13	H12	106.097
H11	C13	N15	108.555	H12	C13	N15	113.162
C13	N15	H14	113.618

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

using model chemistry: B3LYP/6-31G

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	0.115
2	C	-0.091
3	H	0.113
4	C	-0.092
5	H	0.123
6	H	0.150
7	C	-0.264
8	H	0.109
9	H	0.129
10	C	-0.118
11	H	0.146
12	H	0.115
13	C	-0.138
14	H	0.277
15	N	-0.573

	x	y	z	Total
	-0.257	-0.532	0.769	0.970
CHELPG
AIM
ESP

	x	y	z
x	10.435	-0.066	-0.190
y	-0.066	8.375	0.108
z	-0.190	0.108	5.959

<r²>	148.631
(<r²>)^1/2	12.191

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

using model chemistry: B3LYP/6-31G

States and conformations

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