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	hartrees
Energy at 0K	-249.045609
Energy at 298.15K	-249.057341
Nuclear repulsion energy	240.920953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3400	0.46
2	A	3324	3006	53.04
3	A	3296	2981	21.39
4	A	3233	2924	72.64
5	A	3212	2905	50.73
6	A	3200	2895	102.19
7	A	3182	2878	25.06
8	A	3168	2865	63.93
9	A	3151	2850	52.38
10	A	1865	1687	1.68
11	A	1650	1492	10.88
12	A	1635	1479	1.54
13	A	1623	1468	3.12
14	A	1616	1461	2.50
15	A	1543	1395	0.57
16	A	1534	1388	13.49
17	A	1503	1359	4.94
18	A	1479	1338	0.27
19	A	1450	1312	1.17
20	A	1373	1242	5.36
21	A	1315	1189	17.33
22	A	1303	1178	3.89
23	A	1230	1113	20.82
24	A	1216	1100	3.41
25	A	1121	1014	2.44
26	A	1111	1005	0.72
27	A	1092	987	12.63
28	A	1067	965	13.36
29	A	977	884	16.06
30	A	952	861	3.88
31	A	916	829	48.61
32	A	878	794	63.56
33	A	823	745	40.15
34	A	718	649	23.15
35	A	565	511	0.99
36	A	520	470	0.70
37	A	433	391	1.07
38	A	313	283	8.85
39	A	186	168	1.72

Atom	x (Å)	y (Å)	z (Å)
H1	-1.477	2.033	0.132
C2	-0.817	1.183	0.058
H3	0.888	2.363	-0.092
C4	0.486	1.364	-0.050
H5	2.314	0.414	0.527
H6	1.856	0.122	-1.124
C7	1.459	0.212	-0.113
H8	0.664	-1.104	1.390
H9	1.391	-1.949	0.051
C10	0.779	-1.092	0.310
H11	-2.305	-0.220	-0.571
H12	-1.837	-0.384	1.091
C13	-1.447	-0.189	0.094
H14	-0.458	-1.295	-1.270
N15	-0.541	-1.264	-0.275

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0786	2.3991	2.0819	4.1419	4.0427	3.4637	4.0014	4.9080	3.8587	2.5014	2.6255	2.2229	3.7528	3.4517
C2	1.0786		2.0790	1.3195	3.2586	3.1097	2.4804	3.0335	3.8322	2.7908	2.1398	2.1368	1.5108	2.8349	2.4854
H3	2.3991	2.0790		1.0781	2.4930	2.6503	2.2252	3.7774	4.3431	3.4802	4.1351	4.0466	3.4646	4.0724	3.9028
C4	2.0819	1.3195	1.0781		2.1401	2.1386	1.5091	2.8634	3.4355	2.4996	3.2506	3.1231	2.4837	3.0740	2.8303
H5	4.1419	3.2586	2.4930	2.1401		1.7380	1.0875	2.4032	2.5809	2.1618	4.7899	4.2651	3.8343	3.7199	3.4077
H6	4.0427	3.1097	2.6503	2.1386	1.7380		1.0898	3.0410	2.4258	2.1663	4.2115	4.3365	3.5347	2.7178	2.8964
C7	3.4637	2.4804	2.2252	1.5091	1.0875	1.0898		2.1508	2.1682	1.5308	3.8158	3.5594	2.9410	2.6992	2.4910
H8	4.0014	3.0335	3.7774	2.8634	2.4032	3.0410	2.1508		1.7424	1.0860	3.6658	2.6195	2.6408	2.8938	2.0617
H9	4.9080	3.8322	4.3431	3.4355	2.5809	2.4258	2.1682	1.7424		1.0843	4.1269	3.7350	3.3397	2.3646	2.0754
C10	3.8587	2.7908	3.4802	2.4996	2.1618	2.1663	1.5308	1.0860	1.0843		3.3232	2.8202	2.4120	2.0174	1.4540
H11	2.5014	2.1398	4.1351	3.2506	4.7899	4.2115	3.8158	3.6658	4.1269	3.3232		1.7343	1.0854	2.2483	2.0705
H12	2.6255	2.1368	4.0466	3.1231	4.2651	4.3365	3.5594	2.6195	3.7350	2.8202	1.7343		1.0883	2.8826	2.0787
C13	2.2229	1.5108	3.4646	2.4837	3.8343	3.5347	2.9410	2.6408	3.3397	2.4120	1.0854	1.0883		2.0159	1.4537
H14	3.7528	2.8349	4.0724	3.0740	3.7199	2.7178	2.6992	2.8938	2.3646	2.0174	2.2483	2.8826	2.0159		0.9991
N15	3.4517	2.4854	3.9028	2.8303	3.4077	2.8964	2.4910	2.0617	2.0754	1.4540	2.0705	2.0787	1.4537	0.9991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.149	H1	C2	C13	117.303
C2	C4	H3	119.914	C2	C4	C7	122.395
C2	C13	H11	109.935	C2	C13	H12	109.527
C2	C13	N15	113.929	H3	C4	C7	117.690
C4	C2	C13	122.547	C4	C7	H5	109.956
C4	C7	H6	109.697	C4	C7	C10	110.622
H5	C7	H6	105.922	H5	C7	C10	110.162
H6	C7	C10	110.377	C7	C10	H8	109.378
C7	C10	H9	110.852	C7	C10	N15	113.110
H8	C10	H9	106.800	H8	C10	N15	107.637
H9	C10	N15	108.822	C10	N15	C13	112.095
C10	N15	H14	109.236	H11	C13	H12	105.855
H11	C13	N15	108.396	H12	C13	N15	108.877
C13	N15	H14	109.139

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.206	0.109	0.131
2	C	-0.242	-0.333	-0.326
3	H	0.209	0.116	0.131
4	C	-0.203	-0.180	-0.212
5	H	0.213	-0.046	-0.032
6	H	0.203	-0.019	0.000
7	C	-0.430	0.129	0.133
8	H	0.214	-0.002	0.055
9	H	0.216	-0.034	-0.000
10	C	-0.277	0.339	0.196
11	H	0.212	-0.064	-0.013
12	H	0.222	-0.042	0.016
13	C	-0.251	0.583	0.409
14	H	0.311	0.382	0.406
15	N	-0.603	-0.936	-0.894

	x	y	z	Total
	0.519	0.850	-0.512	1.120
CHELPG
AIM
ESP	0.493	0.801	-0.503	1.066

	x	y	z
x	10.303	-0.015	-0.237
y	-0.015	7.968	0.037
z	-0.237	0.037	6.544

<r²>	146.296
(<r²>)^1/2	12.095

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

using model chemistry: HF/6-311G*

States and conformations

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