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	hartrees
Energy at 0K	-250.683343
Energy at 298.15K	-250.694722
HF Energy	-250.683343
Nuclear repulsion energy	240.574067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3400	0.64
2	A	3191	3052	31.63
3	A	3166	3029	9.56
4	A	3102	2967	37.10
5	A	3083	2949	22.19
6	A	3073	2940	44.01
7	A	3049	2916	26.87
8	A	3028	2896	32.68
9	A	3018	2887	41.33
10	A	1743	1667	3.69
11	A	1507	1441	6.73
12	A	1502	1436	5.02
13	A	1480	1415	9.35
14	A	1476	1412	4.08
15	A	1423	1361	0.54
16	A	1406	1345	5.75
17	A	1379	1319	4.64
18	A	1362	1303	0.13
19	A	1340	1282	0.23
20	A	1267	1212	4.14
21	A	1226	1173	15.37
22	A	1212	1160	5.16
23	A	1148	1098	14.87
24	A	1117	1069	1.80
25	A	1058	1012	5.01
26	A	1016	972	0.48
27	A	1014	970	4.03
28	A	986	944	5.20
29	A	925	885	7.28
30	A	900	861	9.79
31	A	862	824	7.46
32	A	805	770	76.07
33	A	760	727	47.57
34	A	653	625	27.08
35	A	530	507	1.29
36	A	493	471	0.35
37	A	398	381	0.67
38	A	297	284	8.10
39	A	153	146	1.79

Atom	x (Å)	y (Å)	z (Å)
H1	-1.481	2.036	0.140
C2	-0.819	1.181	0.060
H3	0.891	2.367	-0.099
C4	0.489	1.362	-0.055
H5	2.316	0.417	0.529
H6	1.854	0.114	-1.127
C7	1.455	0.213	-0.112
H8	0.648	-1.088	1.399
H9	1.400	-1.951	0.067
C10	0.779	-1.089	0.314
H11	-2.311	-0.216	-0.569
H12	-1.830	-0.384	1.100
C13	-1.445	-0.186	0.094
H14	-0.446	-1.277	-1.288
N15	-0.542	-1.271	-0.280

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0838	2.4067	2.0906	4.1457	4.0521	3.4648	3.9840	4.9190	3.8604	2.5026	2.6266	2.2224	3.7526	3.4631
C2	1.0838		2.0869	1.3252	3.2608	3.1134	2.4776	3.0154	3.8385	2.7880	2.1389	2.1338	1.5037	2.8279	2.4912
H3	2.4067	2.0869		1.0832	2.4953	2.6569	2.2264	3.7733	4.3508	3.4825	4.1409	4.0507	3.4652	4.0587	3.9142
C4	2.0906	1.3252	1.0832		2.1384	2.1381	1.5024	2.8532	3.4381	2.4958	3.2550	3.1238	2.4810	3.0587	2.8367
H5	4.1457	3.2608	2.4953	2.1384		1.7463	1.0927	2.4092	2.5809	2.1628	4.7979	4.2610	3.8334	3.7145	3.4167
H6	4.0521	3.1134	2.6569	2.1381	1.7463		1.0953	3.0465	2.4284	2.1636	4.2155	4.3334	3.5299	2.6920	2.8944
C7	3.4648	2.4776	2.2264	1.5024	1.0927	1.0953		2.1511	2.1722	1.5280	3.8183	3.5520	2.9341	2.6860	2.4940
H8	3.9840	3.0154	3.7733	2.8532	2.4092	3.0465	2.1511		1.7562	1.0927	3.6593	2.5930	2.6259	2.9071	2.0661
H9	4.9190	3.8385	4.3508	3.4381	2.5809	2.4284	2.1722	1.7562		1.0904	4.1459	3.7353	3.3476	2.3869	2.0866
C10	3.8604	2.7880	3.4825	2.4958	2.1628	2.1636	1.5280	1.0927	1.0904		3.3307	2.8144	2.4101	2.0253	1.4600
H11	2.5026	2.1389	4.1409	3.2550	4.7979	4.2155	3.8183	3.6593	4.1459	3.3307		1.7452	1.0917	2.2634	2.0802
H12	2.6266	2.1338	4.0507	3.1238	4.2610	4.3334	3.5520	2.5930	3.7353	2.8144	1.7452		1.0956	2.9008	2.0855
C13	2.2224	1.5037	3.4652	2.4810	3.8334	3.5299	2.9341	2.6259	3.3476	2.4101	1.0917	1.0956		2.0240	1.4601
H14	3.7526	2.8279	4.0587	3.0587	3.7145	2.6920	2.6860	2.9071	2.3869	2.0253	2.2634	2.9008	2.0240		1.0127
N15	3.4631	2.4912	3.9142	2.8367	3.4167	2.8944	2.4940	2.0661	2.0866	1.4600	2.0802	2.0855	1.4601	1.0127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.090	H1	C2	C13	117.467
C2	C4	H3	119.776	C2	C4	C7	122.258
C2	C13	H11	109.987	C2	C13	H12	109.352
C2	C13	N15	114.392	H3	C4	C7	117.963
C4	C2	C13	122.442	C4	C7	H5	109.977
C4	C7	H6	109.798	C4	C7	C10	110.888
H5	C7	H6	105.906	H5	C7	C10	110.122
H6	C7	C10	110.033	C7	C10	H8	109.204
C7	C10	H9	111.006	C7	C10	N15	113.144
H8	C10	H9	107.114	H8	C10	N15	107.192
H9	C10	N15	108.937	C10	N15	C13	111.253
C10	N15	H14	108.636	H11	C13	H12	105.859
H11	C13	N15	108.354	H12	C13	N15	108.539
C13	N15	H14	108.517

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.493
2	C	-0.587
3	H	0.374
4	C	-0.748
5	H	0.274
6	H	0.266
7	C	-0.191
8	H	0.331
9	H	0.259
10	C	-0.457
11	H	0.303
12	H	0.326
13	C	-0.194
14	H	-0.063
15	N	-0.384

	x	y	z	Total
	0.526	0.721	-0.468	1.008
CHELPG
AIM
ESP

	x	y	z
x	11.509	0.065	-0.187
y	0.065	9.935	0.011
z	-0.187	0.011	8.168

<r²>	146.354
(<r²>)^1/2	12.098

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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