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	hartrees
Energy at 0K	-249.084009
Energy at 298.15K	-249.095738
Nuclear repulsion energy	241.251433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3410	1.49
2	A	3304	3002	36.16
3	A	3278	2978	14.66
4	A	3205	2912	58.99
5	A	3186	2895	37.21
6	A	3173	2883	81.70
7	A	3155	2866	17.74
8	A	3137	2850	51.22
9	A	3129	2843	40.72
10	A	1849	1680	3.60
11	A	1626	1478	10.81
12	A	1623	1475	1.99
13	A	1610	1463	3.24
14	A	1602	1455	3.84
15	A	1535	1395	0.32
16	A	1525	1385	12.71
17	A	1492	1355	4.57
18	A	1471	1337	0.20
19	A	1438	1307	0.96
20	A	1362	1238	4.19
21	A	1310	1190	18.35
22	A	1293	1175	5.90
23	A	1226	1114	20.02
24	A	1209	1099	1.84
25	A	1117	1015	2.18
26	A	1114	1012	1.51
27	A	1088	989	9.82
28	A	1061	964	10.62
29	A	974	885	12.09
30	A	949	862	4.20
31	A	907	824	23.35
32	A	863	785	63.41
33	A	815	741	54.08
34	A	717	651	24.92
35	A	565	513	1.04
36	A	520	472	0.54
37	A	433	393	0.65
38	A	308	280	8.18
39	A	185	168	1.92

Atom	x (Å)	y (Å)	z (Å)
H1	-1.492	2.017	0.135
C2	-0.825	1.175	0.058
H3	0.868	2.366	-0.091
C4	0.474	1.366	-0.051
H5	2.306	0.433	0.525
H6	1.850	0.138	-1.125
C7	1.454	0.224	-0.115
H8	0.681	-1.098	1.389
H9	1.408	-1.933	0.044
C10	0.789	-1.085	0.309
H11	-2.295	-0.234	-0.581
H12	-1.841	-0.392	1.086
C13	-1.445	-0.199	0.091
H14	-0.457	-1.323	-1.263
N15	-0.530	-1.266	-0.269

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0766	2.3955	2.0786	4.1334	4.0355	3.4576	3.9998	4.9008	3.8540	2.4948	2.6131	2.2172	3.7653	3.4447
C2	1.0766		2.0750	1.3169	3.2516	3.1036	2.4758	3.0343	3.8270	2.7884	2.1342	2.1314	1.5081	2.8496	2.4806
H3	2.3955	2.0750		1.0760	2.4871	2.6461	2.2210	3.7720	4.3348	3.4752	4.1234	4.0405	3.4586	4.0909	3.8958
C4	2.0786	1.3169	1.0760		2.1354	2.1349	1.5063	2.8614	3.4296	2.4970	3.2410	3.1203	2.4798	3.0922	2.8250
H5	4.1334	3.2516	2.4871	2.1354		1.7381	1.0862	2.3947	2.5761	2.1575	4.7790	4.2653	3.8287	3.7301	3.4002
H6	4.0355	3.1036	2.6461	2.1349	1.7381		1.0884	3.0363	2.4184	2.1634	4.1968	4.3349	3.5283	2.7334	2.8927
C7	3.4576	2.4758	2.2210	1.5063	1.0862	1.0884		2.1474	2.1633	1.5290	3.8057	3.5609	2.9372	2.7132	2.4863
H8	3.9998	3.0343	3.7720	2.8614	2.3947	3.0363	2.1474		1.7426	1.0854	3.6718	2.6361	2.6478	2.8942	2.0596
H9	4.9008	3.8270	4.3348	3.4296	2.5761	2.4184	2.1633	1.7426		1.0831	4.1217	3.7439	3.3387	2.3570	2.0732
C10	3.8540	2.7884	3.4752	2.4970	2.1575	2.1634	1.5290	1.0854	1.0831		3.3204	2.8280	2.4126	2.0195	1.4510
H11	2.4948	2.1342	4.1234	3.2410	4.7790	4.1968	3.8057	3.6718	4.1217	3.3204		1.7346	1.0842	2.2426	2.0683
H12	2.6131	2.1314	4.0405	3.1203	4.2653	4.3349	3.5609	2.6361	3.7439	2.8280	1.7346		1.0877	2.8806	2.0779
C13	2.2172	1.5081	3.4586	2.4798	3.8287	3.5283	2.9372	2.6478	3.3387	2.4126	1.0842	1.0877		2.0178	1.4507
H14	3.7653	2.8496	4.0909	3.0922	3.7301	2.7334	2.7132	2.8942	2.3570	2.0195	2.2426	2.8806	2.0178		0.9983
N15	3.4447	2.4806	3.8958	2.8250	3.4002	2.8927	2.4863	2.0596	2.0732	1.4510	2.0683	2.0779	1.4507	0.9983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.219	H1	C2	C13	117.167
C2	C4	H3	119.914	C2	C4	C7	122.405
C2	C13	H11	109.749	C2	C13	H12	109.321
C2	C13	N15	113.923	H3	C4	C7	117.680
C4	C2	C13	122.613	C4	C7	H5	109.855
C4	C7	H6	109.675	C4	C7	C10	110.702
H5	C7	H6	106.121	H5	C7	C10	110.026
H6	C7	C10	110.360	C7	C10	H8	109.273
C7	C10	H9	110.671	C7	C10	N15	113.068
H8	C10	H9	106.952	H8	C10	N15	107.723
H9	C10	N15	108.930	C10	N15	C13	112.494
C10	N15	H14	109.696	H11	C13	H12	106.009
H11	C13	N15	108.490	H12	C13	N15	109.046
C13	N15	H14	109.576

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.107
2	C	-0.023
3	H	0.104
4	C	-0.171
5	H	0.105
6	H	0.126
7	C	0.046
8	H	0.127
9	H	0.110
10	C	-0.020
11	H	0.113
12	H	0.128
13	C	0.177
14	H	0.173
15	N	-1.103

	x	y	z	Total
	0.514	0.755	-0.478	1.031
CHELPG
AIM
ESP

	x	y	z
x	10.929	0.080	-0.172
y	0.080	9.141	0.006
z	-0.172	0.006	7.677

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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