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	hartrees
Energy at 0K	-42.214908
Energy at 298.15K	-42.226539
Nuclear repulsion energy	129.739846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3449	0.05
2	A	3378	3045	73.02
3	A	3338	3009	22.77
4	A	3277	2954	108.23
5	A	3260	2939	71.88
6	A	3248	2927	83.85
7	A	3214	2897	72.04
8	A	3143	2833	151.70
9	A	3124	2816	138.79
10	A	1862	1678	2.93
11	A	1657	1494	3.94
12	A	1649	1487	2.27
13	A	1633	1472	7.34
14	A	1622	1462	6.75
15	A	1563	1409	5.74
16	A	1542	1390	2.97
17	A	1503	1355	4.30
18	A	1487	1340	26.64
19	A	1401	1263	1.11
20	A	1357	1223	1.99
21	A	1325	1194	6.15
22	A	1313	1183	4.89
23	A	1252	1129	19.19
24	A	1201	1082	0.52
25	A	1156	1042	0.66
26	A	1139	1026	12.67
27	A	1120	1009	1.28
28	A	1081	974	28.34
29	A	1004	905	5.84
30	A	967	872	5.67
31	A	901	812	5.65
32	A	867	781	43.85
33	A	752	677	16.08
34	A	680	613	134.66
35	A	551	497	1.60
36	A	493	445	51.60
37	A	419	378	3.36
38	A	304	274	3.51
39	A	183	165	1.92

Atom	x (Å)	y (Å)	z (Å)
H1	-1.295	2.196	0.175
C2	-0.716	1.290	0.070
H3	1.125	2.308	-0.028
C4	0.630	1.348	-0.031
H5	2.399	0.215	0.448
H6	1.810	-0.030	-1.189
C7	1.496	0.100	-0.153
H8	0.633	-1.145	1.399
H9	1.229	-2.051	0.006
C10	0.708	-1.143	0.304
H11	-2.294	0.057	-0.693
H12	-1.966	-0.172	1.020
C13	-1.492	-0.018	0.040
H14	-1.075	-2.023	-0.352
N15	-0.614	-1.133	-0.341

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0799	2.4311	2.1127	4.2004	4.0562	3.5049	4.0473	4.9426	3.8958	2.5154	2.6020	2.2267	4.2570	3.4366
C2	1.0799		2.1059	1.3502	3.3168	3.1156	2.5210	3.0853	3.8662	2.8291	2.1437	2.1457	1.5216	3.3591	2.4600
H3	2.4311	2.1059		1.0804	2.4963	2.6989	2.2422	3.7690	4.3603	3.4921	4.1477	4.0995	3.5023	4.8686	3.8685
C4	2.1127	1.3502	1.0804		2.1555	2.1524	1.5239	2.8749	3.4517	2.5150	3.2639	3.1865	2.5243	3.7910	2.7926
H5	4.2004	3.3168	2.4963	2.1555		1.7574	1.0913	2.4231	2.5880	2.1730	4.8326	4.4196	3.9193	4.2090	3.3937
H6	4.0562	3.1156	2.6989	2.1524	1.7574		1.0905	3.0543	2.4189	2.1640	4.1348	4.3772	3.5232	3.6048	2.7950
C7	3.5049	2.5210	2.2422	1.5239	1.0913	1.0905		2.1691	2.1735	1.5410	3.8283	3.6654	2.9961	3.3399	2.4509
H8	4.0473	3.0853	3.7690	2.8749	2.4231	3.0543	2.1691		1.7650	1.0976	3.7940	2.8020	2.7634	2.5993	2.1410
H9	4.9426	3.8662	4.3603	3.4517	2.5880	2.4189	2.1735	1.7650		1.0880	4.1644	3.8428	3.3964	2.3315	2.0876
C10	3.8958	2.8291	3.4921	2.5150	2.1730	2.1640	1.5410	1.0976	1.0880		3.3839	2.9343	2.4855	2.0942	1.4714
H11	2.5154	2.1437	4.1477	3.2639	4.8326	4.1348	3.8283	3.7940	4.1644	3.3839		1.7589	1.0892	2.4346	2.0888
H12	2.6020	2.1457	4.0995	3.1865	4.4196	4.3772	3.6654	2.8020	3.8428	2.9343	1.7589		1.0996	2.4704	2.1457
C13	2.2267	1.5216	3.5023	2.5243	3.9193	3.5232	2.9961	2.7634	3.3964	2.4855	1.0892	1.0996		2.0848	1.4693
H14	4.2570	3.3591	4.8686	3.7910	4.2090	3.6048	3.3399	2.5993	2.3315	2.0942	2.4346	2.4704	2.0848		1.0021
N15	3.4366	2.4600	3.8685	2.7926	3.3937	2.7950	2.4509	2.1410	2.0876	1.4714	2.0888	2.1457	1.4693	1.0021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.366	H1	C2	C13	116.697
C2	C4	H3	119.674	C2	C4	C7	122.485
C2	C13	H11	109.271	C2	C13	H12	108.823
C2	C13	N15	110.657	H3	C4	C7	117.841
C4	C2	C13	122.936	C4	C7	H5	109.914
C4	C7	H6	109.723	C4	C7	C10	110.286
H5	C7	H6	107.309	H5	C7	C10	110.109
H6	C7	C10	109.448	C7	C10	H8	109.439
C7	C10	H9	110.344	C7	C10	N15	108.874
H8	C10	H9	107.718	H8	C10	N15	112.080
H9	C10	N15	108.376	C10	N15	C13	115.383
C10	N15	H14	114.360	H11	C13	H12	106.951
H11	C13	N15	108.541	H12	C13	N15	112.491
C13	N15	H14	113.694

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

using model chemistry: HF/CEP-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	0.227
2	C	-0.264
3	H	0.226
4	C	-0.318
5	H	0.082
6	H	0.101
7	C	0.006
8	H	0.086
9	H	0.132
10	C	-0.162
11	H	0.135
12	H	0.080
13	C	-0.137
14	H	0.277
15	N	-0.472

	x	y	z	Total
	-0.208	-0.557	1.043	1.201
CHELPG
AIM
ESP

	x	y	z
x	10.172	0.018	-0.208
y	0.018	7.823	0.048
z	-0.208	0.048	5.729

<r²>	124.340
(<r²>)^1/2	11.151

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

using model chemistry: HF/CEP-31G

States and conformations

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