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	hartrees
Energy at 0K	-42.770808
Energy at 298.15K	-42.782007
HF Energy	-42.222033
Nuclear repulsion energy	127.928766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3444	3362	3.27
2	A	3118	3043	59.79
3	A	3088	3014	16.51
4	A	3065	2992	52.96
5	A	3039	2966	32.96
6	A	3013	2941	60.47
7	A	2988	2917	34.84
8	A	2971	2899	57.56
9	A	2953	2882	48.91
10	A	1638	1598	2.00
11	A	1513	1477	4.08
12	A	1513	1476	1.51
13	A	1504	1468	6.85
14	A	1495	1459	4.94
15	A	1411	1377	0.74
16	A	1391	1358	2.74
17	A	1377	1344	2.87
18	A	1368	1335	3.42
19	A	1315	1284	0.23
20	A	1245	1216	4.01
21	A	1213	1184	8.59
22	A	1189	1160	8.15
23	A	1115	1088	9.17
24	A	1105	1078	14.76
25	A	1046	1021	1.59
26	A	1015	991	7.36
27	A	979	956	8.94
28	A	929	907	0.87
29	A	893	872	2.63
30	A	877	856	2.30
31	A	838	818	21.38
32	A	762	744	15.93
33	A	716	699	149.55
34	A	645	629	33.02
35	A	509	497	2.01
36	A	465	454	0.60
37	A	384	375	2.49
38	A	269	262	13.51
39	A	143	140	2.18

Atom	x (Å)	y (Å)	z (Å)
H1	-1.544	2.070	0.163
C2	-0.869	1.211	0.061
H3	0.879	2.438	-0.089
C4	0.485	1.415	-0.061
H5	2.375	0.478	0.500
H6	1.866	0.122	-1.169
C7	1.495	0.251	-0.132
H8	0.652	-1.029	1.443
H9	1.448	-1.953	0.134
C10	0.815	-1.078	0.351
H11	-2.351	-0.251	-0.615
H12	-1.897	-0.418	1.098
C13	-1.501	-0.198	0.089
H14	-0.450	-1.381	-1.300
N15	-0.535	-1.296	-0.279

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0975	2.4648	2.1440	4.2438	4.1475	3.5546	4.0079	5.0139	3.9378	2.5769	2.6812	2.2699	3.9046	3.5416
C2	1.0975		2.1411	1.3743	3.3544	3.1904	2.5587	3.0397	3.9224	2.8558	2.1886	2.1883	1.5451	2.9574	2.5520
H3	2.4648	2.1411		1.0968	2.5354	2.7394	2.2731	3.7977	4.4339	3.5439	4.2356	4.1571	3.5567	4.2214	3.9978
C4	2.1440	1.3743	1.0968		2.1834	2.1926	1.5435	2.8751	3.5091	2.5482	3.3349	3.2220	2.5632	3.1981	2.9050
H5	4.2438	3.3544	2.5354	2.1834		1.7808	1.1071	2.4756	2.6276	2.2081	4.9096	4.4060	3.9559	3.8312	3.4962
H6	4.1475	3.1904	2.7394	2.1926	1.7808		1.1088	3.1017	2.4858	2.2035	4.2694	4.4266	3.6086	2.7645	2.9273
C7	3.5546	2.5587	2.2731	1.5435	1.1071	1.1088		2.1973	2.2204	1.5685	3.9080	3.6698	3.0374	2.7947	2.5564
H8	4.0079	3.0397	3.7977	2.8751	2.4756	3.1017	2.1973		1.7890	1.1046	3.7219	2.6438	2.6754	2.9767	2.1085
H9	5.0139	3.9224	4.4339	3.5091	2.6276	2.4858	2.2204	1.7890		1.1023	4.2292	3.8045	3.4317	2.4468	2.1297
C10	3.9378	2.8558	3.5439	2.5482	2.2081	2.2035	1.5685	1.1046	1.1023		3.4110	2.8890	2.4907	2.1021	1.5059
H11	2.5769	2.1886	4.2356	3.3349	4.9096	4.2694	3.9080	3.7219	4.2292	3.4110		1.7795	1.1042	2.3146	2.1213
H12	2.6812	2.1883	4.1571	3.2220	4.4060	4.4266	3.6698	2.6438	3.8045	2.8890	1.7795		1.1065	2.9614	2.1265
C13	2.2699	1.5451	3.5567	2.5632	3.9559	3.6086	3.0374	2.6754	3.4317	2.4907	1.1042	1.1065		2.1047	1.5074
H14	3.9046	2.9574	4.2214	3.1981	3.8312	2.7645	2.7947	2.9767	2.4468	2.1021	2.3146	2.9614	2.1047		1.0277
N15	3.5416	2.5520	3.9978	2.9050	3.4962	2.9273	2.5564	2.1085	2.1297	1.5059	2.1213	2.1265	1.5074	1.0277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.903	H1	C2	C13	117.393
C2	C4	H3	119.685	C2	C4	C7	122.448
C2	C13	H11	110.291	C2	C13	H12	110.136
C2	C13	N15	113.435	H3	C4	C7	117.853
C4	C2	C13	122.695	C4	C7	H5	109.832
C4	C7	H6	110.450	C4	C7	C10	109.940
H5	C7	H6	106.958	H5	C7	C10	110.037
H6	C7	C10	109.579	C7	C10	H8	109.347
C7	C10	H9	111.278	C7	C10	N15	112.497
H8	C10	H9	108.316	H8	C10	N15	106.735
H9	C10	N15	108.486	C10	N15	C13	111.495
C10	N15	H14	110.723	H11	C13	H12	107.214
H11	C13	N15	107.632	H12	C13	N15	107.901
C13	N15	H14	110.826

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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