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	hartrees
Energy at 0K	-249.210594
Energy at 298.15K	-249.221781
Nuclear repulsion energy	239.893702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3410	0.43
2	A	3121	3058	34.51
3	A	3095	3032	6.38
4	A	3045	2983	31.01
5	A	3006	2945	19.37
6	A	2995	2934	45.31
7	A	2969	2909	26.38
8	A	2942	2882	30.91
9	A	2907	2848	51.52
10	A	1716	1681	1.22
11	A	1464	1434	11.26
12	A	1457	1427	5.98
13	A	1451	1421	22.34
14	A	1444	1415	0.84
15	A	1397	1368	1.24
16	A	1361	1334	0.78
17	A	1338	1311	2.25
18	A	1334	1307	3.03
19	A	1300	1274	0.97
20	A	1234	1209	7.33
21	A	1233	1208	16.41
22	A	1173	1149	4.13
23	A	1142	1119	10.43
24	A	1087	1065	0.61
25	A	1062	1040	5.01
26	A	1007	987	1.59
27	A	980	960	0.31
28	A	966	947	4.51
29	A	929	910	2.84
30	A	905	886	10.27
31	A	869	851	1.34
32	A	765	750	12.97
33	A	660	647	69.55
34	A	599	587	138.37
35	A	522	511	17.84
36	A	483	473	0.51
37	A	393	385	3.35
38	A	284	278	18.38
39	A	157	154	5.94

Atom	x (Å)	y (Å)	z (Å)
H1	-1.477	2.056	0.168
C2	-0.815	1.187	0.059
H3	0.935	2.365	-0.080
C4	0.511	1.352	-0.057
H5	2.358	0.399	0.493
H6	1.846	0.078	-1.166
C7	1.462	0.198	-0.129
H8	0.648	-1.055	1.427
H9	1.388	-1.976	0.099
C10	0.773	-1.087	0.325
H11	-2.315	-0.201	-0.619
H12	-1.893	-0.351	1.086
C13	-1.455	-0.168	0.077
H14	-0.519	-1.459	-1.260
N15	-0.546	-1.249	-0.258

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0982	2.4450	2.1213	4.1903	4.0909	3.4898	3.9727	4.9471	3.8689	2.5325	2.6095	2.2262	3.9127	3.4603
C2	1.0982		2.1149	1.3420	3.2980	3.1323	2.4896	3.0065	3.8548	2.7864	2.1526	2.1401	1.4983	2.9705	2.4711
H3	2.4450	2.1149		1.0979	2.4934	2.6902	2.2301	3.7485	4.3682	3.4798	4.1759	4.0911	3.4864	4.2573	3.9098
C4	2.1213	1.3420	1.0979		2.1497	2.1530	1.4970	2.8315	3.4457	2.4834	3.2737	3.1605	2.4893	3.2265	2.8153
H5	4.1903	3.2980	2.4934	2.1497		1.7659	1.1091	2.4307	2.5952	2.1792	4.8406	4.3569	3.8769	3.8467	3.4218
H6	4.0909	3.1323	2.6902	2.1530	1.7659		1.1120	3.0730	2.4555	2.1759	4.2060	4.3857	3.5357	2.8216	2.8819
C7	3.4898	2.4896	2.2301	1.4970	1.1091	1.1120		2.1578	2.1876	1.5281	3.8296	3.6104	2.9471	2.8190	2.4783
H8	3.9727	3.0065	3.7485	2.8315	2.4307	3.0730	2.1578		1.7774	1.1091	3.7012	2.6590	2.6517	2.9570	2.0740
H9	4.9471	3.8548	4.3682	3.4457	2.5952	2.4555	2.1876	1.7774		1.1044	4.1694	3.7922	3.3693	2.3982	2.0965
C10	3.8689	2.7864	3.4798	2.4834	2.1792	2.1759	1.5281	1.1091	1.1044		3.3487	2.8682	2.4226	2.0782	1.4506
H11	2.5325	2.1526	4.1759	3.2737	4.8406	4.2060	3.8296	3.7012	4.1694	3.3487		1.7627	1.1072	2.2847	2.0884
H12	2.6095	2.1401	4.0911	3.1605	4.3569	4.3857	3.6104	2.6590	3.7922	2.8682	1.7627		1.1146	2.9353	2.1041
C13	2.2262	1.4983	3.4864	2.4893	3.8769	3.5357	2.9471	2.6517	3.3693	2.4226	1.1072	1.1146		2.0806	1.4518
H14	3.9127	2.9705	4.2573	3.2265	3.8467	2.8216	2.8190	2.9570	2.3982	2.0782	2.2847	2.9353	2.0806		1.0240
N15	3.4603	2.4711	3.9098	2.8153	3.4218	2.8819	2.4783	2.0740	2.0965	1.4506	2.0884	2.1041	1.4518	1.0240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.439	H1	C2	C13	117.215
C2	C4	H3	119.848	C2	C4	C7	122.456
C2	C13	H11	110.511	C2	C13	H12	109.100
C2	C13	N15	113.770	H3	C4	C7	117.684
C4	C2	C13	122.333	C4	C7	H5	110.261
C4	C7	H6	110.350	C4	C7	C10	110.356
H5	C7	H6	105.319	H5	C7	C10	110.442
H6	C7	C10	110.006	C7	C10	H8	108.774
C7	C10	H9	111.387	C7	C10	N15	112.588
H8	C10	H9	106.825	H8	C10	N15	107.489
H9	C10	N15	109.534	C10	N15	C13	113.167
C10	N15	H14	113.111	H11	C13	H12	104.997
H11	C13	N15	108.648	H12	C13	N15	109.444
C13	N15	H14	113.231

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

using model chemistry: LSDA/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	0.136
2	C	-0.111
3	H	0.139
4	C	-0.104
5	H	0.161
6	H	0.166
7	C	-0.367
8	H	0.177
9	H	0.165
10	C	-0.236
11	H	0.172
12	H	0.182
13	C	-0.280
14	H	0.297
15	N	-0.498

	x	y	z	Total
	0.412	0.563	-0.738	1.016
CHELPG
AIM
ESP

	x	y	z
x	10.536	-0.106	-0.239
y	-0.106	8.231	0.214
z	-0.239	0.214	6.403

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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