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	hartrees
Energy at 0K	-250.412093
Energy at 298.15K	-250.423452
HF Energy	-250.412093
Nuclear repulsion energy	240.058155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3562	3401	0.42
2	A	3197	3052	35.33
3	A	3173	3030	9.75
4	A	3113	2973	37.27
5	A	3085	2946	23.61
6	A	3074	2935	48.32
7	A	3054	2916	24.33
8	A	3025	2889	37.65
9	A	3017	2880	43.15
10	A	1737	1659	3.81
11	A	1497	1429	8.34
12	A	1491	1423	3.98
13	A	1475	1409	12.34
14	A	1472	1405	3.28
15	A	1421	1357	0.50
16	A	1397	1334	6.83
17	A	1373	1311	4.54
18	A	1351	1290	0.34
19	A	1332	1271	0.34
20	A	1260	1203	4.37
21	A	1227	1172	15.95
22	A	1197	1142	6.83
23	A	1149	1097	13.65
24	A	1107	1057	1.84
25	A	1061	1013	5.73
26	A	1012	966	3.61
27	A	1001	955	0.13
28	A	981	937	5.37
29	A	931	889	7.35
30	A	907	866	11.88
31	A	866	827	4.77
32	A	804	768	94.43
33	A	756	722	55.20
34	A	651	622	31.04
35	A	529	505	1.39
36	A	488	466	0.48
37	A	401	383	1.11
38	A	295	281	9.39
39	A	170	162	2.27

Atom	x (Å)	y (Å)	z (Å)
H1	2.366	-0.249	-0.632
C2	1.422	-0.068	-0.198
H3	1.309	1.979	-0.652
C4	0.850	1.143	-0.200
H5	-0.941	2.206	0.342
H6	-0.390	0.958	1.477
C7	-0.484	1.215	0.414
H8	-1.644	0.462	-1.253
H9	-2.309	0.064	0.347
C10	-1.386	0.149	-0.239
H11	0.457	-0.982	1.457
H12	1.101	-2.131	0.262
C13	0.614	-1.160	0.381
H14	-1.287	-1.894	0.016
N15	-0.681	-1.155	-0.331

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0546	2.4656	2.1029	4.2324	3.6745	3.3706	4.1197	4.7866	3.7939	2.9237	2.4379	2.2196	4.0589	3.1934
C2	1.0546		2.0999	1.3398	3.3241	2.6726	2.3781	3.2859	3.7729	2.8173	2.1225	2.1375	1.4765	3.2742	2.3714
H3	2.4656	2.0999		1.0548	2.4704	2.9088	2.2213	3.3734	4.2130	3.2836	3.7338	4.2150	3.3766	4.7097	3.7262
C4	2.1029	1.3398	1.0548		2.1523	2.0942	1.4705	2.7914	3.3825	2.4476	2.7237	3.3159	2.3872	3.7199	2.7649
H5	4.2324	3.3241	2.4704	2.1523		1.7748	1.0937	2.4655	2.5409	2.1831	3.6556	4.7941	3.7083	4.1271	3.4380
H6	3.6745	2.6726	2.9088	2.0942	1.7748		1.0975	3.0453	2.3996	2.1430	2.1173	3.6388	2.5878	3.3280	2.7969
C7	3.3706	2.3781	2.2213	1.4705	1.0937	1.0975		2.1664	2.1584	1.5419	2.6079	3.7053	2.6170	3.2357	2.4929
H8	4.1197	3.2859	3.3734	2.7914	2.4655	3.0453	2.1664		1.7779	1.0924	3.7209	4.0680	3.2251	2.6993	2.0961
H9	4.7866	3.7729	4.2130	3.3825	2.5409	2.3996	2.1584	1.7779		1.0960	3.1585	4.0556	3.1692	2.2331	2.1442
C10	3.7939	2.8173	3.2836	2.4476	2.1831	2.1430	1.5419	1.0924	1.0960		2.7484	3.4105	2.4698	2.0609	1.4859
H11	2.9237	2.1225	3.7338	2.7237	3.6556	2.1173	2.6079	3.7209	3.1585	2.7484		1.7784	1.1019	2.4397	2.1267
H12	2.4379	2.1375	4.2150	3.3159	4.7941	3.6388	3.7053	4.0680	4.0556	3.4105	1.7784		1.0923	2.4121	2.1156
C13	2.2196	1.4765	3.3766	2.3872	3.7083	2.5878	2.6170	3.2251	3.1692	2.4698	1.1019	1.0923		2.0708	1.4780
H14	4.0589	3.2742	4.7097	3.7199	4.1271	3.3280	3.2357	2.6993	2.2331	2.0609	2.4397	2.4121	2.0708		1.0164
N15	3.1934	2.3714	3.7262	2.7649	3.4380	2.7969	2.4929	2.0961	2.1442	1.4859	2.1267	2.1156	1.4780	1.0164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.419	H1	C2	C13	121.657
C2	C4	H3	122.091	C2	C4	C7	115.524
C2	C13	H11	109.963	C2	C13	H12	111.759
C2	C13	N15	106.764	H3	C4	C7	122.331
C4	C2	C13	115.825	C4	C7	H5	113.329
C4	C7	H6	108.398	C4	C7	C10	108.660
H5	C7	H6	108.190	H5	C7	C10	110.701
H6	C7	C10	107.368	C7	C10	H8	109.464
C7	C10	H9	108.637	C7	C10	N15	110.827
H8	C10	H9	108.667	H8	C10	N15	107.806
H9	C10	N15	111.399	C10	N15	C13	112.877
C10	N15	H14	109.462	H11	C13	H12	108.292
H11	C13	N15	110.185	H12	C13	N15	109.879
C13	N15	H14	110.869

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.147
2	C	0.050
3	H	0.148
4	C	-0.092
5	H	0.166
6	H	0.172
7	C	-0.399
8	H	0.168
9	H	0.159
10	C	-0.296
11	H	0.162
12	H	0.175
13	C	-0.480
14	H	0.306
15	N	-0.387

	x	y	z	Total
	0.567	0.771	-0.506	1.082
CHELPG
AIM
ESP

	x	y	z
x	11.340	0.032	-0.231
y	0.032	9.427	0.016
z	-0.231	0.016	7.755

<r²>	147.024
(<r²>)^1/2	12.125

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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