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	hartrees
Energy at 0K	-249.447144
Energy at 298.15K	-249.458341
HF Energy	-248.914937
Nuclear repulsion energy	234.553709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3360	0.77
2	A	3175	3058	55.60
3	A	3141	3025	12.08
4	A	3115	3000	46.79
5	A	3092	2978	30.13
6	A	3065	2952	52.30
7	A	3043	2931	37.64
8	A	3028	2917	52.96
9	A	3009	2898	43.13
10	A	1657	1596	2.11
11	A	1520	1464	2.33
12	A	1517	1461	8.84
13	A	1514	1459	4.24
14	A	1498	1443	6.20
15	A	1423	1370	0.11
16	A	1398	1346	0.38
17	A	1383	1332	6.63
18	A	1376	1325	1.34
19	A	1329	1280	0.50
20	A	1263	1217	4.45
21	A	1228	1183	7.89
22	A	1204	1159	5.51
23	A	1126	1085	2.90
24	A	1107	1066	19.39
25	A	1052	1013	2.12
26	A	1021	983	4.53
27	A	986	950	8.61
28	A	956	921	0.87
29	A	898	865	2.28
30	A	879	846	2.65
31	A	844	813	29.23
32	A	767	739	12.44
33	A	720	694	149.41
34	A	645	622	37.52
35	A	516	496	1.99
36	A	476	458	0.53
37	A	390	376	1.95
38	A	280	270	13.04
39	A	150	144	2.11

Atom	x (Å)	y (Å)	z (Å)
H1	-1.505	2.090	0.137
C2	-0.843	1.217	0.057
H3	0.926	2.408	-0.112
C4	0.512	1.392	-0.061
H5	2.366	0.419	0.551
H6	1.906	0.102	-1.142
C7	1.503	0.214	-0.114
H8	0.659	-1.122	1.423
H9	1.416	-1.995	0.056
C10	0.801	-1.119	0.326
H11	-2.367	-0.220	-0.572
H12	-1.861	-0.394	1.128
C13	-1.494	-0.182	0.105
H14	-0.490	-1.366	-1.315
N15	-0.560	-1.293	-0.292

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0983	2.4647	2.1435	4.2366	4.1499	3.5541	4.0810	5.0227	3.9558	2.5653	2.6976	2.2715	3.8827	3.5386
C2	1.0983		2.1392	1.3715	3.3434	3.1996	2.5574	3.0973	3.9272	2.8690	2.1873	2.1858	1.5434	2.9456	2.5503
H3	2.4647	2.1392		1.0977	2.5428	2.7090	2.2685	3.8584	4.4332	3.5559	4.2382	4.1419	3.5508	4.2058	3.9923
C4	2.1435	1.3715	1.0977		2.1813	2.1856	1.5408	2.9235	3.5081	2.5573	3.3393	3.1994	2.5551	3.1909	2.9010
H5	4.2366	3.3434	2.5428	2.1813		1.7827	1.1084	2.4601	2.6415	2.2062	4.9063	4.3434	3.9319	3.8500	3.4937
H6	4.1499	3.1996	2.7090	2.1856	1.7827		1.1100	3.1034	2.4638	2.2061	4.3225	4.4257	3.6321	2.8143	2.9578
C7	3.5541	2.5574	2.2685	1.5408	1.1084	1.1100		2.2042	2.2171	1.5694	3.9212	3.6371	3.0309	2.8121	2.5611
H8	4.0810	3.0973	3.8584	2.9235	2.4601	3.1034	2.2042		1.7903	1.1056	3.7350	2.6399	2.6939	2.9790	2.1108
H9	5.0227	3.9272	4.4332	3.5081	2.6415	2.4638	2.2171	1.7903		1.1046	4.2258	3.8020	3.4294	2.4306	2.1258
C10	3.9558	2.8690	3.5559	2.5573	2.2062	2.2061	1.5694	1.1056	1.1046		3.4131	2.8729	2.4886	2.1024	1.5047
H11	2.5653	2.1873	4.2382	3.3393	4.9063	4.3225	3.9212	3.7350	4.2258	3.4131		1.7818	1.1055	2.3210	2.1202
H12	2.6976	2.1858	4.1419	3.1994	4.3434	4.4257	3.6371	2.6399	3.8020	2.8729	1.7818		1.1072	2.9649	2.1253
C13	2.2715	1.5434	3.5508	2.5551	3.9319	3.6321	3.0309	2.6939	3.4294	2.4886	1.1055	1.1072		2.1038	1.5052
H14	3.8827	2.9456	4.2058	3.1909	3.8500	2.8143	2.8121	2.9790	2.4306	2.1024	2.3210	2.9649	2.1038		1.0281
N15	3.5386	2.5503	3.9923	2.9010	3.4937	2.9578	2.5611	2.1108	2.1258	1.5047	2.1202	2.1253	1.5052	1.0281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.028	H1	C2	C13	117.609
C2	C4	H3	119.667	C2	C4	C7	122.730
C2	C13	H11	110.234	C2	C13	H12	110.017
C2	C13	N15	113.549	H3	C4	C7	117.600
C4	C2	C13	122.357	C4	C7	H5	109.775
C4	C7	H6	110.016	C4	C7	C10	110.615
H5	C7	H6	106.954	H5	C7	C10	109.753
H6	C7	C10	109.656	C7	C10	H8	109.761
C7	C10	H9	110.822	C7	C10	N15	112.828
H8	C10	H9	108.192	H8	C10	N15	106.926
H9	C10	N15	108.134	C10	N15	C13	111.541
C10	N15	H14	110.805	H11	C13	H12	107.277
H11	C13	N15	107.620	H12	C13	N15	107.915
C13	N15	H14	110.882

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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