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	hartrees
Energy at 0K	-250.614396
Energy at 298.15K	-250.625788
HF Energy	-250.614396
Nuclear repulsion energy	239.743516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3405	0.36
2	A	3207	3055	37.00
3	A	3183	3032	10.73
4	A	3118	2971	39.17
5	A	3098	2951	24.95
6	A	3086	2940	44.16
7	A	3061	2916	32.14
8	A	3037	2893	39.18
9	A	3030	2887	44.16
10	A	1750	1667	3.81
11	A	1509	1437	4.44
12	A	1505	1433	8.01
13	A	1485	1414	11.22
14	A	1482	1412	4.06
15	A	1425	1357	0.84
16	A	1409	1342	7.57
17	A	1383	1318	3.99
18	A	1361	1296	0.19
19	A	1342	1278	0.36
20	A	1267	1207	4.73
21	A	1233	1175	14.71
22	A	1211	1154	7.26
23	A	1156	1101	13.85
24	A	1116	1063	1.97
25	A	1061	1011	5.32
26	A	1014	966	4.69
27	A	1008	960	0.32
28	A	987	941	5.43
29	A	927	883	9.33
30	A	903	860	11.16
31	A	864	823	7.85
32	A	809	771	91.31
33	A	762	726	54.60
34	A	652	621	30.94
35	A	531	506	1.44
36	A	494	470	0.43
37	A	398	379	1.12
38	A	304	289	9.48
39	A	160	152	1.97

Atom	x (Å)	y (Å)	z (Å)
H1	-1.476	2.052	0.139
C2	-0.816	1.191	0.059
H3	0.914	2.370	-0.098
C4	0.502	1.364	-0.055
H5	2.328	0.400	0.534
H6	1.864	0.102	-1.130
C7	1.463	0.203	-0.111
H8	0.641	-1.099	1.403
H9	1.388	-1.969	0.065
C10	0.773	-1.099	0.314
H11	-2.323	-0.205	-0.568
H12	-1.836	-0.376	1.106
C13	-1.451	-0.178	0.095
H14	-0.459	-1.281	-1.293
N15	-0.553	-1.270	-0.281

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0881	2.4229	2.1035	4.1664	4.0706	3.4814	4.0017	4.9379	3.8755	2.5130	2.6382	2.2306	3.7682	3.4736
C2	1.0881		2.0996	1.3345	3.2771	3.1276	2.4898	3.0294	3.8531	2.7990	2.1479	2.1429	1.5092	2.8402	2.4980
H3	2.4229	2.0996		1.0876	2.5057	2.6662	2.2349	3.7898	4.3679	3.4957	4.1633	4.0685	3.4817	4.0794	3.9283
C4	2.1035	1.3345	1.0876		2.1472	2.1456	1.5080	2.8658	3.4512	2.5050	3.2726	3.1373	2.4931	3.0748	2.8463
H5	4.1664	3.2771	2.5057	2.1472		1.7532	1.0971	2.4188	2.5918	2.1709	4.8185	4.2748	3.8487	3.7326	3.4283
H6	4.0706	3.1276	2.6662	2.1456	1.7532		1.0996	3.0590	2.4384	2.1722	4.2359	4.3498	3.5455	2.7082	2.9058
C7	3.4814	2.4898	2.2349	1.5080	1.0971	1.0996		2.1601	2.1810	1.5337	3.8356	3.5641	2.9465	2.7007	2.5025
H8	4.0017	3.0294	3.7898	2.8658	2.4188	3.0590	2.1601		1.7624	1.0969	3.6707	2.5981	2.6343	2.9179	2.0715
H9	4.9379	3.8531	4.3679	3.4512	2.5918	2.4384	2.1810	1.7624		1.0947	4.1578	3.7444	3.3577	2.3936	2.0920
C10	3.8755	2.7990	3.4957	2.5050	2.1709	2.1722	1.5337	1.0969	1.0947		3.3414	2.8212	2.4177	2.0335	1.4635
H11	2.5130	2.1479	4.1633	3.2726	4.8185	4.2359	3.8356	3.6707	4.1578	3.3414		1.7518	1.0959	2.2715	2.0857
H12	2.6382	2.1429	4.0685	3.1373	4.2748	4.3498	3.5641	2.5981	3.7444	2.8212	1.7518		1.0996	2.9109	2.0905
C13	2.2306	1.5092	3.4817	2.4931	3.8487	3.5455	2.9465	2.6343	3.3577	2.4177	1.0959	1.0996		2.0324	1.4635
H14	3.7682	2.8402	4.0794	3.0748	3.7326	2.7082	2.7007	2.9179	2.3936	2.0335	2.2715	2.9109	2.0324		1.0167
N15	3.4736	2.4980	3.9283	2.8463	3.4283	2.9058	2.5025	2.0715	2.0920	1.4635	2.0857	2.0905	1.4635	1.0167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.177	H1	C2	C13	117.443
C2	C4	H3	119.841	C2	C4	C7	122.198
C2	C13	H11	110.069	C2	C13	H12	109.449
C2	C13	N15	114.336	H3	C4	C7	117.957
C4	C2	C13	122.377	C4	C7	H5	110.024
C4	C7	H6	109.746	C4	C7	C10	110.880
H5	C7	H6	105.900	H5	C7	C10	110.109
H6	C7	C10	110.062	C7	C10	H8	109.274
C7	C10	H9	111.053	C7	C10	N15	113.195
H8	C10	H9	107.060	H8	C10	N15	107.137
H9	C10	N15	108.868	C10	N15	C13	111.381
C10	N15	H14	108.810	H11	C13	H12	105.862
H11	C13	N15	108.307	H12	C13	N15	108.462
C13	N15	H14	108.723

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.144
2	C	0.004
3	H	0.145
4	C	-0.108
5	H	0.157
6	H	0.161
7	C	-0.363
8	H	0.158
9	H	0.151
10	C	-0.259
11	H	0.153
12	H	0.166
13	C	-0.386
14	H	0.304
15	N	-0.426

	x	y	z	Total
	0.584	0.832	-0.491	1.128
CHELPG
AIM
ESP

	x	y	z
x	11.189	0.057	-0.219
y	0.057	9.295	0.010
z	-0.219	0.010	7.732

<r²>	147.282
(<r²>)^1/2	12.136

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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