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	hartrees
Energy at 0K	-247.925179
Energy at 298.15K	-247.936391
Nuclear repulsion energy	239.695260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3282	0.34
2	A	3109	3053	21.81
3	A	3083	3027	3.46
4	A	3037	2982	21.19
5	A	3001	2947	11.04
6	A	2998	2944	31.77
7	A	2976	2922	19.88
8	A	2948	2895	19.44
9	A	2926	2873	30.61
10	A	1702	1671	0.82
11	A	1469	1442	5.17
12	A	1463	1437	9.61
13	A	1457	1431	21.88
14	A	1447	1421	2.94
15	A	1395	1369	0.79
16	A	1354	1330	2.79
17	A	1341	1317	1.49
18	A	1324	1300	1.64
19	A	1296	1273	0.88
20	A	1247	1225	4.88
21	A	1212	1190	9.48
22	A	1189	1168	2.85
23	A	1117	1097	17.02
24	A	1091	1072	3.02
25	A	1048	1029	3.87
26	A	1001	983	2.95
27	A	974	956	0.21
28	A	951	933	1.66
29	A	907	891	2.65
30	A	885	869	7.25
31	A	856	840	6.83
32	A	757	744	17.37
33	A	696	684	160.59
34	A	629	618	44.52
35	A	521	512	3.97
36	A	474	465	0.93
37	A	395	388	2.51
38	A	296	290	11.76
39	A	163	160	2.78

Atom	x (Å)	y (Å)	z (Å)
H1	-1.481	2.053	0.162
C2	-0.815	1.187	0.061
H3	0.930	2.364	-0.099
C4	0.505	1.354	-0.060
H5	2.345	0.403	0.515
H6	1.845	0.074	-1.157
C7	1.461	0.198	-0.121
H8	0.600	-1.034	1.428
H9	1.395	-1.974	0.130
C10	0.767	-1.089	0.334
H11	-2.330	-0.203	-0.581
H12	-1.837	-0.374	1.114
C13	-1.450	-0.175	0.090
H14	-0.453	-1.315	-1.319
N15	-0.546	-1.264	-0.289

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0975	2.4450	2.1168	4.1814	4.0887	3.4894	3.9331	4.9491	3.8670	2.5224	2.6315	2.2296	3.8199	3.4755
C2	1.0975		2.1110	1.3354	3.2870	3.1299	2.4880	2.9674	3.8577	2.7846	2.1539	2.1424	1.5028	2.8796	2.4900
H3	2.4450	2.1110		1.0971	2.4942	2.6831	2.2298	3.7400	4.3689	3.4833	4.1774	4.0774	3.4851	4.1150	3.9214
C4	2.1168	1.3354	1.0971		2.1497	2.1532	1.5011	2.8154	3.4501	2.4876	3.2754	3.1379	2.4856	3.1015	2.8297
H5	4.1814	3.2870	2.4942	2.1497		1.7757	1.1084	2.4381	2.5890	2.1792	4.8400	4.2958	3.8620	3.7606	3.4332
H6	4.0887	3.1299	2.6831	2.1532	1.7757		1.1113	3.0757	2.4607	2.1765	4.2239	4.3493	3.5317	2.6899	2.8747
C7	3.4894	2.4880	2.2298	1.5011	1.1084	1.1113		2.1589	2.1879	1.5313	3.8398	3.5681	2.9422	2.7176	2.4891
H8	3.9331	2.9674	3.7400	2.8154	2.4381	3.0757	2.1589		1.7887	1.1080	3.6491	2.5450	2.5946	2.9553	2.0775
H9	4.9491	3.8577	4.3689	3.4501	2.5890	2.4607	2.1879	1.7887		1.1048	4.1860	3.7386	3.3665	2.4393	2.1097
C10	3.8670	2.7846	3.4833	2.4876	2.1792	2.1765	1.5313	1.1080	1.1048		3.3487	2.8108	2.4100	2.0667	1.4642
H11	2.5224	2.1539	4.1774	3.2754	4.8400	4.2239	3.8398	3.6491	4.1860	3.3487		1.7733	1.1073	2.3033	2.0958
H12	2.6315	2.1424	4.0774	3.1379	4.2958	4.3493	3.5681	2.5450	3.7386	2.8108	1.7733		1.1126	2.9528	2.1037
C13	2.2296	1.5028	3.4851	2.4856	3.8620	3.5317	2.9422	2.5946	3.3665	2.4100	1.1073	1.1126		2.0683	1.4646
H14	3.8199	2.8796	4.1150	3.1015	3.7606	2.6899	2.7176	2.9553	2.4393	2.0667	2.3033	2.9528	2.0683		1.0355
N15	3.4755	2.4900	3.9214	2.8297	3.4332	2.8747	2.4891	2.0775	2.1097	1.4642	2.0958	2.1037	1.4646	1.0355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.624	H1	C2	C13	117.208
C2	C4	H3	120.106	C2	C4	C7	122.491
C2	C13	H11	110.298	C2	C13	H12	109.089
C2	C13	N15	114.088	H3	C4	C7	117.391
C4	C2	C13	122.160	C4	C7	H5	110.021
C4	C7	H6	110.124	C4	C7	C10	110.236
H5	C7	H6	106.252	H5	C7	C10	110.257
H6	C7	C10	109.878	C7	C10	H8	108.705
C7	C10	H9	111.164	C7	C10	N15	112.371
H8	C10	H9	107.870	H8	C10	N15	106.922
H9	C10	N15	109.615	C10	N15	C13	110.741
C10	N15	H14	110.357	H11	C13	H12	106.039
H11	C13	N15	108.352	H12	C13	N15	108.654
C13	N15	H14	110.465

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

using model chemistry: LSDA/3-21G*

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	0.193
2	C	-0.190
3	H	0.198
4	C	-0.165
5	H	0.217
6	H	0.219
7	C	-0.494
8	H	0.230
9	H	0.220
10	C	-0.306
11	H	0.228
12	H	0.237
13	C	-0.358
14	H	0.279
15	N	-0.508

	x	y	z	Total
	0.463	0.717	-0.573	1.028
CHELPG
AIM
ESP

	x	y	z
x	9.963	-0.144	-0.256
y	-0.144	7.717	0.147
z	-0.256	0.147	5.998

<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/3-21G*

States and conformations

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