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	hartrees
Energy at 0K	-249.286704
Energy at 298.15K	-249.297894
Nuclear repulsion energy	240.662325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3364	0.02
2	A	3104	3070	23.39
3	A	3080	3046	5.26
4	A	3016	2983	27.82
5	A	2987	2954	16.57
6	A	2981	2948	32.49
7	A	2952	2919	28.00
8	A	2930	2898	26.52
9	A	2899	2867	39.86
10	A	1706	1687	1.95
11	A	1421	1406	8.53
12	A	1381	1365	6.43
13	A	1366	1351	19.26
14	A	1361	1346	1.88
15	A	1359	1344	1.35
16	A	1326	1312	2.66
17	A	1306	1292	4.96
18	A	1278	1264	1.02
19	A	1264	1250	0.35
20	A	1207	1194	21.04
21	A	1198	1185	4.78
22	A	1133	1120	3.74
23	A	1106	1094	4.17
24	A	1059	1048	2.85
25	A	1036	1025	5.91
26	A	984	974	2.43
27	A	949	938	0.18
28	A	935	925	5.72
29	A	923	913	4.03
30	A	893	883	13.52
31	A	855	846	2.71
32	A	781	772	97.20
33	A	726	718	33.10
34	A	620	614	24.24
35	A	515	509	1.42
36	A	469	464	0.39
37	A	390	385	1.34
38	A	288	285	8.20
39	A	164	162	2.49

Atom	x (Å)	y (Å)	z (Å)
H1	-1.423	2.096	0.158
C2	-0.781	1.202	0.063
H3	0.994	2.344	-0.098
C4	0.547	1.336	-0.057
H5	2.351	0.330	0.529
H6	1.868	0.036	-1.146
C7	1.458	0.157	-0.113
H8	0.584	-1.079	1.423
H9	1.330	-2.011	0.100
C10	0.727	-1.104	0.318
H11	-2.327	-0.139	-0.590
H12	-1.867	-0.322	1.103
C13	-1.441	-0.138	0.084
H14	-0.479	-1.256	-1.303
N15	-0.584	-1.245	-0.277

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.1045	2.4431	2.1220	4.1829	4.0951	3.4830	3.9624	4.9445	3.8580	2.5245	2.6339	2.2349	3.7764	3.4717
C2	1.1045		2.1173	1.3402	3.2845	3.1364	2.4772	2.9852	3.8447	2.7667	2.1483	2.1410	1.4936	2.8282	2.4780
H3	2.4431	2.1173		1.1038	2.5086	2.6809	2.2362	3.7681	4.3731	3.4835	4.1762	4.0918	3.4822	4.0721	3.9246
C4	2.1220	1.3402	1.1038		2.1473	2.1492	1.4912	2.8323	3.4413	2.4751	3.2743	3.1503	2.4790	3.0533	2.8261
H5	4.1829	3.2845	2.5086	2.1473		1.7679	1.1140	2.4303	2.5901	2.1769	4.8332	4.3069	3.8471	3.7256	3.4267
H6	4.0951	3.1364	2.6809	2.1492	1.7679		1.1172	3.0807	2.4566	2.1779	4.2354	4.3746	3.5345	2.6834	2.8990
C7	3.4830	2.4772	2.2362	1.4912	1.1140	1.1172		2.1566	2.1823	1.5197	3.8265	3.5730	2.9208	2.6760	2.4816
H8	3.9624	2.9852	3.7681	2.8323	2.4303	3.0807	2.1566		1.7823	1.1150	3.6617	2.5848	2.6038	2.9312	2.0692
H9	4.9445	3.8447	4.3731	3.4413	2.5901	2.4566	2.1823	1.7823		1.1109	4.1660	3.7523	3.3451	2.4105	2.0956
C10	3.8580	2.7667	3.4835	2.4751	2.1769	2.1779	1.5197	1.1150	1.1109		3.3289	2.8209	2.3852	2.0255	1.4460
H11	2.5245	2.1483	4.1762	3.2743	4.8332	4.2354	3.8265	3.6617	4.1660	3.3289		1.7639	1.1129	2.2745	2.0882
H12	2.6339	2.1410	4.0918	3.1503	4.3069	4.3746	3.5730	2.5848	3.7523	2.8209	1.7639		1.1201	2.9308	2.0987
C13	2.2349	1.4936	3.4822	2.4790	3.8471	3.5345	2.9208	2.6038	3.3451	2.3852	1.1129	1.1201		2.0249	1.4462
H14	3.7764	2.8282	4.0721	3.0533	3.7256	2.6834	2.6760	2.9312	2.4105	2.0255	2.2745	2.9308	2.0249		1.0310
N15	3.4717	2.4780	3.9246	2.8261	3.4267	2.8990	2.4816	2.0692	2.0956	1.4460	2.0882	2.0987	1.4462	1.0310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.147	H1	C2	C13	117.906
C2	C4	H3	119.757	C2	C4	C7	121.972
C2	C13	H11	110.162	C2	C13	H12	109.171
C2	C13	N15	114.887	H3	C4	C7	118.262
C4	C2	C13	121.945	C4	C7	H5	110.182
C4	C7	H6	110.143	C4	C7	C10	110.576
H5	C7	H6	104.808	H5	C7	C10	110.553
H6	C7	C10	110.438	C7	C10	H8	108.907
C7	C10	H9	111.162	C7	C10	N15	113.577
H8	C10	H9	106.392	H8	C10	N15	107.089
H9	C10	N15	109.383	C10	N15	C13	111.116
C10	N15	H14	108.554	H11	C13	H12	104.355
H11	C13	N15	108.668	H12	C13	N15	109.069
C13	N15	H14	108.487

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

using model chemistry: LSDA/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	0.014
2	C	-0.084
3	H	0.017
4	C	-0.066
5	H	0.059
6	H	0.064
7	C	-0.090
8	H	0.064
9	H	0.049
10	C	-0.069
11	H	0.063
12	H	0.076
13	C	-0.043
14	H	0.105
15	N	-0.158

	x	y	z	Total
	0.412	0.475	-0.540	0.829
CHELPG
AIM
ESP

	x	y	z
x	11.181	-0.183	-0.277
y	-0.183	8.933	0.062
z	-0.277	0.062	6.984

<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/cc-pVDZ

States and conformations

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