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	hartrees
Energy at 0K	-249.352131
Energy at 298.15K	-249.363350
Nuclear repulsion energy	241.380657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3430	3387	0.27
2	A	3092	3054	23.66
3	A	3069	3031	5.52
4	A	3010	2973	28.17
5	A	2981	2944	17.18
6	A	2972	2935	35.14
7	A	2949	2913	24.47
8	A	2926	2890	25.22
9	A	2897	2861	38.99
10	A	1695	1674	1.73
11	A	1431	1413	8.60
12	A	1407	1390	8.14
13	A	1393	1376	24.14
14	A	1390	1373	1.18
15	A	1364	1348	1.41
16	A	1332	1316	1.16
17	A	1313	1297	4.29
18	A	1292	1277	1.28
19	A	1275	1259	0.07
20	A	1211	1196	6.94
21	A	1197	1183	18.14
22	A	1145	1131	4.79
23	A	1112	1099	7.26
24	A	1065	1052	2.07
25	A	1038	1025	6.04
26	A	988	976	2.55
27	A	957	946	0.11
28	A	940	928	4.48
29	A	918	907	5.92
30	A	892	881	14.99
31	A	854	843	0.38
32	A	776	766	93.67
33	A	726	717	58.59
34	A	625	617	30.72
35	A	518	512	1.74
36	A	472	466	0.38
37	A	395	390	1.54
38	A	288	284	9.36
39	A	165	163	2.57

Atom	x (Å)	y (Å)	z (Å)
H1	-1.424	2.079	0.161
C2	-0.783	1.195	0.064
H3	0.975	2.338	-0.098
C4	0.536	1.335	-0.058
H5	2.340	0.345	0.522
H6	1.856	0.044	-1.142
C7	1.454	0.165	-0.116
H8	0.589	-1.067	1.417
H9	1.335	-1.997	0.107
C10	0.734	-1.098	0.320
H11	-2.315	-0.148	-0.590
H12	-1.862	-0.332	1.094
C13	-1.440	-0.144	0.083
H14	-0.477	-1.274	-1.296
N15	-0.574	-1.244	-0.277

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0963	2.4271	2.1080	4.1599	4.0745	3.4680	3.9409	4.9228	3.8441	2.5138	2.6218	2.2239	3.7770	3.4578
C2	1.0963		2.1033	1.3320	3.2687	3.1219	2.4697	2.9717	3.8314	2.7614	2.1401	2.1344	1.4910	2.8358	2.4715
H3	2.4271	2.1033		1.0956	2.4936	2.6698	2.2253	3.7470	4.3548	3.4697	4.1530	4.0740	3.4672	4.0729	3.9066
C4	2.1080	1.3320	1.0956		2.1378	2.1414	1.4887	2.8194	3.4307	2.4702	3.2575	3.1393	2.4716	3.0604	2.8162
H5	4.1599	3.2687	2.4936	2.1378		1.7586	1.1059	2.4209	2.5821	2.1686	4.8113	4.2943	3.8361	3.7228	3.4139
H6	4.0745	3.1219	2.6698	2.1414	1.7586		1.1087	3.0638	2.4488	2.1682	4.2120	4.3550	3.5213	2.6838	2.8834
C7	3.4680	2.4697	2.2253	1.4887	1.1059	1.1087		2.1483	2.1767	1.5179	3.8120	3.5648	2.9171	2.6819	2.4750
H8	3.9409	2.9717	3.7470	2.8194	2.4209	3.0638	2.1483		1.7711	1.1066	3.6482	2.5795	2.5977	2.9222	2.0623
H9	4.9228	3.8314	4.3548	3.4307	2.5821	2.4488	2.1767	1.7711		1.1025	4.1510	3.7379	3.3373	2.4031	2.0884
C10	3.8441	2.7614	3.4697	2.4702	2.1686	2.1682	1.5179	1.1066	1.1025		3.3208	2.8152	2.3857	2.0270	1.4453
H11	2.5138	2.1401	4.1530	3.2575	4.8113	4.2120	3.8120	3.6482	4.1510	3.3208		1.7541	1.1047	2.2684	2.0807
H12	2.6218	2.1344	4.0740	3.1393	4.2943	4.3550	3.5648	2.5795	3.7379	2.8152	1.7541		1.1115	2.9191	2.0904
C13	2.2239	1.4910	3.4672	2.4716	3.8361	3.5213	2.9171	2.5977	3.3373	2.3857	1.1047	1.1115		2.0271	1.4455
H14	3.7770	2.8358	4.0729	3.0604	3.7228	2.6838	2.6819	2.9222	2.4031	2.0270	2.2684	2.9191	2.0271		1.0246
N15	3.4578	2.4715	3.9066	2.8162	3.4139	2.8834	2.4750	2.0623	2.0884	1.4453	2.0807	2.0904	1.4455	1.0246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.163	H1	C2	C13	117.724
C2	C4	H3	119.773	C2	C4	C7	122.132
C2	C13	H11	110.178	C2	C13	H12	109.331
C2	C13	N15	114.619	H3	C4	C7	118.083
C4	C2	C13	122.112	C4	C7	H5	110.087
C4	C7	H6	110.206	C4	C7	C10	110.491
H5	C7	H6	105.132	H5	C7	C10	110.499
H6	C7	C10	110.304	C7	C10	H8	108.876
C7	C10	H9	111.349	C7	C10	N15	113.264
H8	C10	H9	106.590	H8	C10	N15	107.083
H9	C10	N15	109.372	C10	N15	C13	111.234
C10	N15	H14	109.121	H11	C13	H12	104.648
H11	C13	N15	108.613	H12	C13	N15	108.973
C13	N15	H14	109.114

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

using model chemistry: LSDA/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
1	H	0.123
2	C	-0.173
3	H	0.127
4	C	-0.128
5	H	0.155
6	H	0.156
7	C	-0.306
8	H	0.167
9	H	0.161
10	C	-0.263
11	H	0.161
12	H	0.170
13	C	-0.205
14	H	0.207
15	N	-0.350

	x	y	z	Total
	0.461	0.608	-0.520	0.924
CHELPG
AIM
ESP

	x	y	z
x	11.302	-0.118	-0.277
y	-0.118	9.098	0.056
z	-0.277	0.056	7.255

<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/6-311G**

States and conformations

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