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	hartrees
Energy at 0K	-249.294427
Energy at 298.15K	-249.305632
Nuclear repulsion energy	240.976765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3434	3370	0.05
2	A	3111	3053	26.52
3	A	3089	3031	4.84
4	A	3029	2972	27.04
5	A	2996	2940	16.71
6	A	2992	2936	33.94
7	A	2968	2912	25.59
8	A	2941	2886	26.98
9	A	2915	2861	37.67
10	A	1713	1681	1.65
11	A	1434	1407	8.78
12	A	1422	1395	4.67
13	A	1408	1382	15.80
14	A	1404	1378	2.00
15	A	1376	1350	1.12
16	A	1345	1320	3.13
17	A	1323	1298	4.44
18	A	1298	1274	0.49
19	A	1283	1259	0.18
20	A	1217	1194	8.66
21	A	1206	1183	15.98
22	A	1148	1127	4.54
23	A	1119	1098	5.68
24	A	1069	1049	2.51
25	A	1043	1023	5.44
26	A	990	971	3.26
27	A	956	938	0.20
28	A	946	928	2.77
29	A	923	906	5.29
30	A	897	881	13.32
31	A	859	842	0.23
32	A	784	770	104.13
33	A	732	718	43.09
34	A	625	613	24.04
35	A	517	507	1.61
36	A	472	463	0.44
37	A	394	387	1.41
38	A	290	285	9.05
39	A	166	163	2.57

Atom	x (Å)	y (Å)	z (Å)
H1	-1.416	2.091	0.158
C2	-0.777	1.203	0.063
H3	0.996	2.336	-0.097
C4	0.548	1.335	-0.057
H5	2.345	0.326	0.526
H6	1.864	0.033	-1.140
C7	1.457	0.155	-0.114
H8	0.584	-1.080	1.417
H9	1.324	-2.008	0.098
C10	0.726	-1.105	0.318
H11	-2.322	-0.135	-0.586
H12	-1.861	-0.319	1.099
C13	-1.442	-0.134	0.085
H14	-0.484	-1.262	-1.299
N15	-0.586	-1.243	-0.277

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0980	2.4374	2.1150	4.1708	4.0840	3.4752	3.9548	4.9303	3.8508	2.5160	2.6257	2.2267	3.7725	3.4635
C2	1.0980		2.1101	1.3368	3.2761	3.1293	2.4744	2.9830	3.8370	2.7662	2.1442	2.1368	1.4934	2.8310	2.4771
H3	2.4374	2.1101		1.0974	2.4997	2.6732	2.2288	3.7586	4.3600	3.4764	4.1657	4.0794	3.4751	4.0715	3.9169
C4	2.1150	1.3368	1.0974		2.1420	2.1451	1.4907	2.8290	3.4348	2.4750	3.2674	3.1423	2.4772	3.0576	2.8247
H5	4.1708	3.2761	2.4997	2.1420		1.7587	1.1074	2.4228	2.5827	2.1709	4.8198	4.2937	3.8402	3.7220	3.4198
H6	4.0840	3.1293	2.6732	2.1451	1.7587		1.1105	3.0680	2.4471	2.1718	4.2260	4.3606	3.5295	2.6861	2.8938
C7	3.4752	2.4744	2.2288	1.4907	1.1074	1.1105		2.1521	2.1774	1.5202	3.8200	3.5651	2.9206	2.6798	2.4813
H8	3.9548	2.9830	3.7586	2.8290	2.4228	3.0680	2.1521		1.7736	1.1080	3.6537	2.5805	2.6025	2.9233	2.0648
H9	4.9303	3.8370	4.3600	3.4348	2.5827	2.4471	2.1774	1.7736		1.1046	4.1553	3.7410	3.3404	2.4030	2.0906
C10	3.8508	2.7662	3.4764	2.4750	2.1709	2.1718	1.5202	1.1080	1.1046		3.3238	2.8142	2.3866	2.0252	1.4467
H11	2.5160	2.1442	4.1657	3.2674	4.8198	4.2260	3.8200	3.6537	4.1553	3.3238		1.7567	1.1067	2.2707	2.0830
H12	2.6257	2.1368	4.0794	3.1423	4.2937	4.3606	3.5651	2.5805	3.7410	2.8142	1.7567		1.1130	2.9212	2.0915
C13	2.2267	1.4934	3.4751	2.4772	3.8402	3.5295	2.9206	2.6025	3.3404	2.3866	1.1067	1.1130		2.0255	1.4470
H14	3.7725	2.8310	4.0715	3.0576	3.7220	2.6861	2.6798	2.9233	2.4030	2.0252	2.2707	2.9212	2.0255		1.0267
N15	3.4635	2.4771	3.9169	2.8247	3.4198	2.8938	2.4813	2.0648	2.0906	1.4467	2.0830	2.0915	1.4470	1.0267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.290	H1	C2	C13	117.656
C2	C4	H3	119.863	C2	C4	C7	122.028
C2	C13	H11	110.222	C2	C13	H12	109.267
C2	C13	N15	114.782	H3	C4	C7	118.099
C4	C2	C13	122.052	C4	C7	H5	110.198
C4	C7	H6	110.259	C4	C7	C10	110.574
H5	C7	H6	104.925	H5	C7	C10	110.431
H6	C7	C10	110.319	C7	C10	H8	108.930
C7	C10	H9	111.119	C7	C10	N15	113.486
H8	C10	H9	106.565	H8	C10	N15	107.105
H9	C10	N15	109.326	C10	N15	C13	111.127
C10	N15	H14	108.738	H11	C13	H12	104.637
H11	C13	N15	108.571	H12	C13	N15	108.866
C13	N15	H14	108.745

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	0.104
2	C	-0.093
3	H	0.106
4	C	-0.084
5	H	0.135
6	H	0.136
7	C	-0.298
8	H	0.143
9	H	0.130
10	C	-0.175
11	H	0.139
12	H	0.149
13	C	-0.203
14	H	0.257
15	N	-0.445

	x	y	z	Total
	0.475	0.660	-0.541	0.976
CHELPG
AIM
ESP

	x	y	z
x	10.635	-0.183	-0.251
y	-0.183	8.485	0.099
z	-0.251	0.099	6.613

<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)