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	hartrees
Energy at 0K	-250.633676
Energy at 298.15K	-250.645039
Nuclear repulsion energy	240.084479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3571	3399	0.47
2	A	3203	3049	35.51
3	A	3180	3026	9.90
4	A	3121	2971	37.03
5	A	3093	2944	23.58
6	A	3081	2933	48.72
7	A	3062	2915	23.52
8	A	3033	2887	38.03
9	A	3026	2880	42.75
10	A	1740	1656	3.76
11	A	1501	1429	8.07
12	A	1497	1425	3.77
13	A	1483	1411	11.73
14	A	1479	1407	4.02
15	A	1425	1357	0.46
16	A	1402	1334	6.80
17	A	1377	1311	4.50
18	A	1356	1291	0.37
19	A	1336	1271	0.32
20	A	1264	1203	4.30
21	A	1230	1170	15.26
22	A	1201	1143	6.84
23	A	1151	1096	14.47
24	A	1110	1057	1.90
25	A	1062	1011	5.62
26	A	1013	965	3.69
27	A	1004	956	0.12
28	A	984	936	5.47
29	A	931	886	7.36
30	A	908	864	11.59
31	A	866	825	5.84
32	A	805	766	93.35
33	A	758	721	55.98
34	A	653	622	31.30
35	A	529	504	1.39
36	A	487	464	0.49
37	A	401	382	1.07
38	A	294	280	9.41
39	A	169	161	2.25

Atom	x (Å)	y (Å)	z (Å)
H1	-1.437	2.077	0.141
C2	-0.794	1.203	0.059
H3	0.961	2.349	-0.096
C4	0.529	1.351	-0.054
H5	2.334	0.358	0.534
H6	1.870	0.072	-1.130
C7	1.466	0.177	-0.113
H8	0.631	-1.113	1.401
H9	1.347	-1.990	0.055
C10	0.751	-1.109	0.311
H11	-2.318	-0.162	-0.581
H12	-1.859	-0.336	1.096
C13	-1.453	-0.150	0.091
H14	-0.496	-1.302	-1.282
N15	-0.576	-1.256	-0.271

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0880	2.4248	2.1051	4.1628	4.0709	3.4787	4.0049	4.9293	3.8688	2.5120	2.6295	2.2273	3.7848	3.4670
C2	1.0880		2.1009	1.3362	3.2743	3.1289	2.4878	3.0324	3.8445	2.7924	2.1442	2.1403	1.5056	2.8570	2.4911
H3	2.4248	2.1009		1.0874	2.4993	2.6608	2.2298	3.7860	4.3584	3.4880	4.1581	4.0718	3.4791	4.1056	3.9228
C4	2.1051	1.3362	1.0874		2.1421	2.1430	1.5033	2.8637	3.4416	2.4973	3.2675	3.1424	2.4909	3.0983	2.8407
H5	4.1628	3.2743	2.4993	2.1421		1.7508	1.0972	2.4112	2.5907	2.1690	4.8115	4.2863	3.8459	3.7493	3.4234
H6	4.0709	3.1289	2.6608	2.1430	1.7508		1.0996	3.0575	2.4351	2.1737	4.2304	4.3621	3.5473	2.7404	2.9132
C7	3.4787	2.4878	2.2298	1.5033	1.0972	1.0996		2.1574	2.1766	1.5313	3.8279	3.5748	2.9442	2.7208	2.5000
H8	4.0049	3.0324	3.7860	2.8637	2.4112	3.0575	2.1574		1.7592	1.0966	3.6781	2.6254	2.6431	2.9161	2.0677
H9	4.9293	3.8445	4.3584	3.4416	2.5907	2.4351	2.1766	1.7592		1.0940	4.1449	3.7546	3.3508	2.3788	2.0845
C10	3.8688	2.7924	3.4880	2.4973	2.1690	2.1737	1.5313	1.0966	1.0940		3.3336	2.8328	2.4138	2.0324	1.4572
H11	2.5120	2.1442	4.1581	3.2675	4.8115	4.2304	3.8279	3.6781	4.1449	3.3336		1.7482	1.0956	2.2603	2.0800
H12	2.6295	2.1403	4.0718	3.1424	4.2863	4.3621	3.5748	2.6254	3.7546	2.8328	1.7482		1.1002	2.9060	2.0885
C13	2.2273	1.5056	3.4791	2.4909	3.8459	3.5473	2.9442	2.6431	3.3508	2.4138	1.0956	1.1002		2.0314	1.4573
H14	3.7848	2.8570	4.1056	3.0983	3.7493	2.7404	2.7208	2.9161	2.3788	2.0324	2.2603	2.9060	2.0314		1.0145
N15	3.4670	2.4911	3.9228	2.8407	3.4234	2.9132	2.5000	2.0677	2.0845	1.4572	2.0800	2.0885	1.4573	1.0145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.201	H1	C2	C13	117.456
C2	C4	H3	119.845	C2	C4	C7	122.254
C2	C13	H11	110.043	C2	C13	H12	109.456
C2	C13	N15	114.434	H3	C4	C7	117.898
C4	C2	C13	122.342	C4	C7	H5	109.939
C4	C7	H6	109.868	C4	C7	C10	110.757
H5	C7	H6	105.693	H5	C7	C10	110.116
H6	C7	C10	110.348	C7	C10	H8	109.244
C7	C10	H9	110.908	C7	C10	N15	113.530
H8	C10	H9	106.846	H8	C10	N15	107.284
H9	C10	N15	108.755	C10	N15	C13	111.833
C10	N15	H14	109.318	H11	C13	H12	105.529
H11	C13	N15	108.297	H12	C13	N15	108.694
C13	N15	H14	109.234

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

using model chemistry: mPW1PW91/6-31+G**

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	0.151
2	C	0.055
3	H	0.152
4	C	-0.101
5	H	0.168
6	H	0.174
7	C	-0.396
8	H	0.170
9	H	0.162
10	C	-0.309
11	H	0.164
12	H	0.177
13	C	-0.501
14	H	0.308
15	N	-0.373

	x	y	z	Total
	0.569	0.776	-0.505	1.087
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.940
(<r²>)^1/2	12.122

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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