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	hartrees
Energy at 0K	-250.695840
Energy at 298.15K	-250.707152
Nuclear repulsion energy	238.912403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3391	0.26
2	A	3170	3056	40.24
3	A	3146	3034	12.11
4	A	3085	2975	42.38
5	A	3057	2947	28.78
6	A	3043	2934	68.73
7	A	3029	2921	14.62
8	A	2998	2891	42.24
9	A	2993	2886	43.77
10	A	1714	1652	4.22
11	A	1495	1442	4.09
12	A	1491	1437	3.83
13	A	1481	1428	9.07
14	A	1477	1424	4.22
15	A	1417	1366	0.32
16	A	1391	1342	8.19
17	A	1367	1318	4.64
18	A	1353	1304	0.47
19	A	1326	1279	0.18
20	A	1255	1210	3.62
21	A	1214	1171	10.29
22	A	1195	1152	6.40
23	A	1125	1084	21.34
24	A	1104	1065	1.95
25	A	1042	1005	4.21
26	A	1005	969	5.04
27	A	996	960	0.14
28	A	978	943	5.89
29	A	912	879	6.31
30	A	889	858	5.88
31	A	851	821	15.88
32	A	792	764	78.36
33	A	752	725	60.76
34	A	649	626	29.82
35	A	527	508	1.22
36	A	487	469	0.45
37	A	397	383	0.95
38	A	291	281	9.22
39	A	166	161	2.19

Atom	x (Å)	y (Å)	z (Å)
H1	-1.461	2.071	0.137
C2	-0.808	1.204	0.057
H3	0.941	2.366	-0.095
C4	0.517	1.364	-0.053
H5	2.338	0.382	0.536
H6	1.878	0.095	-1.132
C7	1.471	0.194	-0.113
H8	0.657	-1.124	1.401
H9	1.374	-1.983	0.039
C10	0.770	-1.110	0.309
H11	-2.325	-0.184	-0.582
H12	-1.865	-0.349	1.100
C13	-1.460	-0.161	0.092
H14	-0.494	-1.323	-1.281
N15	-0.569	-1.270	-0.268

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0893	2.4316	2.1099	4.1769	4.0822	3.4910	4.0374	4.9484	3.8898	2.5191	2.6354	2.2327	3.8037	3.4821
C2	1.0893		2.1053	1.3392	3.2861	3.1390	2.4983	3.0615	3.8619	2.8118	2.1527	2.1480	1.5129	2.8764	2.5064
H3	2.4316	2.1053		1.0886	2.5067	2.6664	2.2359	3.8081	4.3728	3.5040	4.1718	4.0825	3.4910	4.1327	3.9414
C4	2.1099	1.3392	1.0886		2.1506	2.1505	1.5108	2.8857	3.4564	2.5136	3.2792	3.1521	2.5015	3.1232	2.8578
H5	4.1769	3.2861	2.5067	2.1506		1.7537	1.0990	2.4174	2.6025	2.1769	4.8282	4.3026	3.8622	3.7727	3.4394
H6	4.0822	3.1390	2.6664	2.1505	1.7537		1.1014	3.0651	2.4384	2.1815	4.2476	4.3799	3.5646	2.7680	2.9326
C7	3.4910	2.4983	2.2359	1.5108	1.0990	1.1014		2.1666	2.1848	1.5401	3.8435	3.5907	2.9599	2.7441	2.5164
H8	4.0374	3.0615	3.8081	2.8857	2.4174	3.0651	2.1666		1.7626	1.0979	3.7032	2.6557	2.6692	2.9262	2.0767
H9	4.9484	3.8619	4.3728	3.4564	2.6025	2.4384	2.1848	1.7626		1.0953	4.1599	3.7794	3.3696	2.3809	2.0924
C10	3.8898	2.8118	3.5040	2.5136	2.1769	2.1815	1.5401	1.0979	1.0953		3.3512	2.8539	2.4332	2.0429	1.4670
H11	2.5191	2.1527	4.1718	3.2792	4.8282	4.2476	3.8435	3.7032	4.1599	3.3512		1.7519	1.0971	2.2668	2.0884
H12	2.6354	2.1480	4.0825	3.1521	4.3026	4.3799	3.5907	2.6557	3.7794	2.8539	1.7519		1.1017	2.9151	2.0972
C13	2.2327	1.5129	3.4910	2.5015	3.8622	3.5646	2.9599	2.6692	3.3696	2.4332	1.0971	1.1017		2.0422	1.4675
H14	3.8037	2.8764	4.1327	3.1232	3.7727	2.7680	2.7441	2.9262	2.3809	2.0429	2.2668	2.9151	2.0422		1.0175
N15	3.4821	2.5064	3.9414	2.8578	3.4394	2.9326	2.5164	2.0767	2.0924	1.4670	2.0884	2.0972	1.4675	1.0175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.287	H1	C2	C13	117.248
C2	C4	H3	119.905	C2	C4	C7	122.347
C2	C13	H11	110.116	C2	C13	H12	109.465
C2	C13	N15	114.471	H3	C4	C7	117.746
C4	C2	C13	122.462	C4	C7	H5	109.978
C4	C7	H6	109.831	C4	C7	C10	110.945
H5	C7	H6	105.691	H5	C7	C10	110.023
H6	C7	C10	110.244	C7	C10	H8	109.283
C7	C10	H9	110.863	C7	C10	N15	113.590
H8	C10	H9	106.959	H8	C10	N15	107.251
H9	C10	N15	108.625	C10	N15	C13	112.025
C10	N15	H14	109.283	H11	C13	H12	105.644
H11	C13	N15	108.173	H12	C13	N15	108.587
C13	N15	H14	109.189

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

using model chemistry: B3LYP/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	ESP
1	H	0.119	0.114
2	C	0.078	-0.313
3	H	0.120	0.111
4	C	-0.062	-0.165
5	H	0.142	-0.024
6	H	0.149	0.007
7	C	-0.344	0.088
8	H	0.145	0.048
9	H	0.135	-0.003
10	C	-0.240	0.224
11	H	0.138	-0.011
12	H	0.153	0.015
13	C	-0.421	0.408
14	H	0.289	0.395
15	N	-0.401	-0.895

	x	y	z	Total
	0.563	0.786	-0.507	1.092
CHELPG
AIM
ESP	0.531	0.735	-0.494	1.033

	x	y	z
x	11.548	0.066	-0.225
y	0.066	9.591	0.023
z	-0.225	0.023	7.871

<r²>	148.588
(<r²>)^1/2	12.190

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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