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	hartrees
Energy at 0K	-250.347253
Energy at 298.15K	-250.358423
Nuclear repulsion energy	238.162780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3375	3355	1.13
2	A	3097	3079	36.35
3	A	3072	3054	10.24
4	A	3012	2995	37.28
5	A	2982	2965	25.41
6	A	2973	2955	53.86
7	A	2954	2937	24.58
8	A	2926	2909	36.21
9	A	2906	2889	47.27
10	A	1675	1666	2.73
11	A	1436	1428	4.48
12	A	1408	1399	2.82
13	A	1391	1383	9.78
14	A	1387	1379	1.02
15	A	1360	1352	0.66
16	A	1332	1325	5.36
17	A	1312	1305	4.83
18	A	1288	1281	0.30
19	A	1273	1266	0.52
20	A	1209	1202	4.87
21	A	1170	1164	12.16
22	A	1146	1139	3.52
23	A	1096	1090	15.11
24	A	1065	1059	3.61
25	A	1023	1017	4.87
26	A	979	973	5.50
27	A	951	946	0.11
28	A	938	933	1.66
29	A	901	896	5.48
30	A	876	871	11.24
31	A	838	833	7.75
32	A	790	785	88.65
33	A	733	729	18.02
34	A	624	621	21.13
35	A	511	508	1.00
36	A	470	468	0.37
37	A	385	383	1.01
38	A	286	285	6.41
39	A	159	158	1.86

Atom	x (Å)	y (Å)	z (Å)
H1	-1.428	2.113	0.145
C2	-0.786	1.220	0.060
H3	1.001	2.360	-0.097
C4	0.551	1.354	-0.054
H5	2.361	0.334	0.541
H6	1.890	0.051	-1.142
C7	1.475	0.162	-0.112
H8	0.616	-1.125	1.418
H9	1.339	-2.023	0.059
C10	0.740	-1.123	0.313
H11	-2.343	-0.136	-0.586
H12	-1.878	-0.315	1.110
C13	-1.460	-0.134	0.090
H14	-0.493	-1.261	-1.301
N15	-0.598	-1.267	-0.275

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.1035	2.4538	2.1292	4.2050	4.1134	3.5079	4.0356	4.9774	3.8999	2.5362	2.6514	2.2479	3.7883	3.5062
C2	1.1035		2.1253	1.3483	3.3046	3.1577	2.5026	3.0512	3.8772	2.8083	2.1635	2.1568	1.5124	2.8447	2.5167
H3	2.4538	2.1253		1.1028	2.5218	2.6852	2.2484	3.8191	4.3983	3.5168	4.2013	4.1108	3.5082	4.0975	3.9679
C4	2.1292	1.3483	1.1028		2.1613	2.1617	1.5096	2.8838	3.4694	2.5116	3.2980	3.1685	2.5052	3.0790	2.8705
H5	4.2050	3.3046	2.5218	2.1613		1.7698	1.1132	2.4376	2.6137	2.1914	4.8597	4.3259	3.8756	3.7523	3.4622
H6	4.1134	3.1577	2.6852	2.1617	1.7698		1.1161	3.0918	2.4590	2.1946	4.2734	4.4049	3.5738	2.7250	2.9466
C7	3.5079	2.5026	2.2484	1.5096	1.1132	1.1161		2.1757	2.1957	1.5401	3.8592	3.6006	2.9569	2.7043	2.5238
H8	4.0356	3.0512	3.8191	2.8838	2.4376	3.0918	2.1757		1.7827	1.1128	3.7080	2.6404	2.6566	2.9399	2.0887
H9	4.9774	3.8772	4.3983	3.4694	2.6137	2.4590	2.1957	1.7827		1.1098	4.1870	3.7911	3.3770	2.4052	2.1062
C10	3.8999	2.8083	3.5168	2.5116	2.1914	2.1946	1.5401	1.1128	1.1098		3.3598	2.8542	2.4230	2.0355	1.4691
H11	2.5362	2.1635	4.2013	3.2980	4.8597	4.2734	3.8592	3.7080	4.1870	3.3598		1.7677	1.1118	2.2799	2.1021
H12	2.6514	2.1568	4.1108	3.1685	4.3259	4.4049	3.6006	2.6404	3.7911	2.8542	1.7677		1.1177	2.9371	2.1126
C13	2.2479	1.5124	3.5082	2.5052	3.8756	3.5738	2.9569	2.6566	3.3770	2.4230	1.1118	1.1177		2.0344	1.4697
H14	3.7883	2.8447	4.0975	3.0790	3.7523	2.7250	2.7043	2.9399	2.4052	2.0355	2.2799	2.9371	2.0344		1.0314
N15	3.5062	2.5167	3.9679	2.8705	3.4622	2.9466	2.5238	2.0887	2.1062	1.4691	2.1021	2.1126	1.4697	1.0314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.214	H1	C2	C13	117.629
C2	C4	H3	119.911	C2	C4	C7	122.145
C2	C13	H11	110.126	C2	C13	H12	109.252
C2	C13	N15	115.110	H3	C4	C7	117.941
C4	C2	C13	122.154	C4	C7	H5	110.064
C4	C7	H6	109.927	C4	C7	C10	110.876
H5	C7	H6	105.099	H5	C7	C10	110.323
H6	C7	C10	110.404	C7	C10	H8	109.132
C7	C10	H9	110.861	C7	C10	N15	113.983
H8	C10	H9	106.658	H8	C10	N15	107.182
H9	C10	N15	108.710	C10	N15	C13	111.074
C10	N15	H14	107.694	H11	C13	H12	104.907
H11	C13	N15	108.239	H12	C13	N15	108.706
C13	N15	H14	107.568

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.020
2	C	-0.060
3	H	-0.017
4	C	-0.035
5	H	0.025
6	H	0.031
7	C	-0.020
8	H	0.032
9	H	0.014
10	C	0.026
11	H	0.028
12	H	0.043
13	C	0.059
14	H	0.079
15	N	-0.184

	x	y	z	Total
	0.423	0.507	-0.500	0.828
CHELPG
AIM
ESP

	x	y	z
x	11.190	-0.181	-0.252
y	-0.181	9.008	0.060
z	-0.252	0.060	6.929

<r²>	148.659
(<r²>)^1/2	12.193

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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