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	hartrees
Energy at 0K	-250.513024
Energy at 298.15K	-250.524346
Nuclear repulsion energy	239.248659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3449	0.05
2	A	3204	3069	40.89
3	A	3176	3042	10.73
4	A	3105	2974	45.69
5	A	3080	2950	36.66
6	A	3053	2924	41.94
7	A	3038	2909	35.63
8	A	2926	2802	115.43
9	A	2886	2764	111.69
10	A	1751	1677	1.75
11	A	1548	1482	3.71
12	A	1535	1470	0.49
13	A	1528	1463	6.17
14	A	1512	1448	5.31
15	A	1450	1389	2.54
16	A	1434	1374	2.44
17	A	1393	1334	4.19
18	A	1368	1310	24.08
19	A	1311	1255	1.95
20	A	1270	1216	0.87
21	A	1246	1193	3.16
22	A	1241	1188	6.27
23	A	1174	1125	20.56
24	A	1114	1066	0.26
25	A	1097	1051	0.20
26	A	1052	1008	4.05
27	A	1022	979	8.26
28	A	1004	962	10.92
29	A	961	920	2.79
30	A	921	882	5.17
31	A	868	832	2.17
32	A	812	778	22.68
33	A	680	651	27.59
34	A	610	585	88.23
35	A	526	504	2.05
36	A	460	441	68.87
37	A	396	379	6.84
38	A	286	274	3.37
39	A	178	170	1.16

Atom	x (Å)	y (Å)	z (Å)
H1	-1.298	2.168	0.183
C2	-0.710	1.259	0.072
H3	1.126	2.284	-0.035
C4	0.624	1.318	-0.036
H5	2.391	0.197	0.459
H6	1.811	-0.052	-1.189
C7	1.482	0.084	-0.149
H8	0.645	-1.151	1.414
H9	1.228	-2.068	0.010
C10	0.702	-1.154	0.306
H11	-2.294	0.039	-0.685
H12	-1.965	-0.172	1.038
C13	-1.478	-0.035	0.047
H14	-1.080	-2.046	-0.338
N15	-0.613	-1.148	-0.329

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0879	2.4367	2.1126	4.1911	4.0587	3.4899	4.0373	4.9348	3.8795	2.5055	2.5786	2.2140	4.2510	3.4238
C2	1.0879		2.1055	1.3396	3.3005	3.1086	2.4969	3.0729	3.8510	2.8060	2.1379	2.1344	1.5048	3.3505	2.4417
H3	2.4367	2.1055		1.0885	2.4890	2.6935	2.2307	3.7582	4.3530	3.4807	4.1422	4.0910	3.4877	4.8683	3.8579
C4	2.1126	1.3396	1.0885		2.1504	2.1481	1.5071	2.8632	3.4399	2.4972	3.2510	3.1744	2.5009	3.7825	2.7738
H5	4.1911	3.3005	2.4890	2.1504		1.7652	1.0991	2.4038	2.5856	2.1685	4.8251	4.4099	3.8978	4.2087	3.3842
H6	4.0587	3.1086	2.6935	2.1481	1.7652		1.0997	3.0568	2.4173	2.1636	4.1363	4.3856	3.5136	3.6133	2.7956
C7	3.4899	2.4969	2.2307	1.5071	1.0991	1.0997		2.1607	2.1731	1.5329	3.8142	3.6550	2.9691	3.3372	2.4372
H8	4.0373	3.0729	3.7582	2.8632	2.4038	3.0568	2.1607		1.7757	1.1093	3.8024	2.8127	2.7603	2.6162	2.1491
H9	4.9348	3.8510	4.3530	3.4399	2.5856	2.4173	2.1731	1.7757		1.0951	4.1628	3.8537	3.3852	2.3343	2.0862
C10	3.8795	2.8060	3.4807	2.4972	2.1685	2.1636	1.5329	1.1093	1.0951		3.3739	2.9353	2.4645	2.0940	1.4604
H11	2.5055	2.1379	4.1422	3.2510	4.8251	4.1363	3.8142	3.8024	4.1628	3.3739		1.7674	1.0990	2.4373	2.0882
H12	2.5786	2.1344	4.0910	3.1744	4.4099	4.3856	3.6550	2.8127	3.8537	2.9353	1.7674		1.1126	2.4878	2.1562
C13	2.2140	1.5048	3.4877	2.5009	3.8978	3.5136	2.9691	2.7603	3.3852	2.4645	1.0990	1.1126		2.0858	1.4588
H14	4.2510	3.3505	4.8683	3.7825	4.2087	3.6133	3.3372	2.6162	2.3343	2.0940	2.4373	2.4878	2.0858		1.0122
N15	3.4238	2.4417	3.8579	2.7738	3.3842	2.7956	2.4372	2.1491	2.0862	1.4604	2.0882	2.1562	1.4588	1.0122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.633	H1	C2	C13	116.363
C2	C4	H3	119.906	C2	C4	C7	122.492
C2	C13	H11	109.393	C2	C13	H12	108.337
C2	C13	N15	110.944	H3	C4	C7	117.599
C4	C2	C13	123.004	C4	C7	H5	110.219
C4	C7	H6	109.997	C4	C7	C10	110.456
H5	C7	H6	106.798	H5	C7	C10	109.860
H6	C7	C10	109.439	C7	C10	H8	108.665
C7	C10	H9	110.457	C7	C10	N15	108.996
H8	C10	H9	107.317	H8	C10	N15	112.801
H9	C10	N15	108.597	C10	N15	C13	115.184
C10	N15	H14	114.538	H11	C13	H12	106.091
H11	C13	N15	108.636	H12	C13	N15	113.280
C13	N15	H14	113.928

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

using model chemistry: B3PW91/6-31G

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	0.148
2	C	-0.124
3	H	0.146
4	C	-0.122
5	H	0.153
6	H	0.180
7	C	-0.325
8	H	0.136
9	H	0.159
10	C	-0.174
11	H	0.175
12	H	0.141
13	C	-0.189
14	H	0.300
15	N	-0.603

	x	y	z	Total
	-0.269	-0.567	0.761	0.986
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	147.675
(<r²>)^1/2	12.152

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

using model chemistry: B3PW91/6-31G

States and conformations

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