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	hartrees
Energy at 0K	-250.552073
Energy at 298.15K	-250.563215
Nuclear repulsion energy	237.470713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3357	2.07
2	A	3079	3062	44.63
3	A	3054	3038	12.34
4	A	2994	2978	41.24
5	A	2960	2944	28.99
6	A	2954	2938	72.09
7	A	2939	2923	16.30
8	A	2909	2893	37.54
9	A	2895	2879	47.86
10	A	1658	1649	2.53
11	A	1454	1446	3.87
12	A	1448	1440	0.78
13	A	1435	1427	3.81
14	A	1430	1423	0.54
15	A	1376	1369	1.89
16	A	1346	1339	6.77
17	A	1325	1318	3.37
18	A	1312	1304	1.91
19	A	1287	1280	0.53
20	A	1220	1213	3.55
21	A	1173	1167	6.04
22	A	1161	1155	3.81
23	A	1077	1071	5.20
24	A	1064	1059	20.97
25	A	1007	1001	1.83
26	A	978	973	7.35
27	A	964	959	0.18
28	A	954	948	3.83
29	A	880	875	3.00
30	A	862	857	2.31
31	A	832	827	28.47
32	A	767	763	66.11
33	A	738	734	22.10
34	A	634	631	16.11
35	A	509	506	0.91
36	A	471	469	0.39
37	A	385	383	0.69
38	A	280	279	6.20
39	A	154	154	1.67

Atom	x (Å)	y (Å)	z (Å)
H1	-1.440	2.101	0.145
C2	-0.791	1.223	0.059
H3	0.986	2.362	-0.091
C4	0.540	1.364	-0.052
H5	2.361	0.352	0.530
H6	1.889	0.067	-1.141
C7	1.481	0.176	-0.116
H8	0.644	-1.133	1.412
H9	1.354	-2.014	0.046
C10	0.757	-1.127	0.313
H11	-2.337	-0.146	-0.595
H12	-1.891	-0.318	1.099
C13	-1.469	-0.137	0.088
H14	-0.502	-1.298	-1.288
N15	-0.596	-1.279	-0.267

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0951	2.4511	2.1213	4.2010	4.1071	3.5080	4.0503	4.9744	3.9080	2.5296	2.6387	2.2389	3.8060	3.5081
C2	1.0951		2.1163	1.3427	3.3034	3.1554	2.5080	3.0724	3.8828	2.8253	2.1656	2.1596	1.5202	2.8728	2.5307
H3	2.4511	2.1163		1.0943	2.5131	2.6809	2.2422	3.8203	4.3935	3.5203	4.1934	4.1077	3.5085	4.1288	3.9742
C4	2.1213	1.3427	1.0943		2.1632	2.1650	1.5174	2.8969	3.4758	2.5272	3.2933	3.1718	2.5120	3.1141	2.8847
H5	4.2010	3.3034	2.5131	2.1632		1.7601	1.1057	2.4357	2.6162	2.1928	4.8558	4.3413	3.8866	3.7714	3.4696
H6	4.1071	3.1554	2.6809	2.1650	1.7601		1.1082	3.0838	2.4542	2.1962	4.2656	4.4101	3.5820	2.7567	2.9578
C7	3.5080	2.5080	2.2422	1.5174	1.1057	1.1082		2.1797	2.1990	1.5515	3.8611	3.6181	2.9744	2.7345	2.5404
H8	4.0503	3.0724	3.8203	2.8969	2.4357	3.0838	2.1797		1.7740	1.1045	3.7266	2.6808	2.6852	2.9376	2.0922
H9	4.9744	3.8828	4.3935	3.4758	2.6162	2.4542	2.1990	1.7740		1.1020	4.1860	3.8099	3.3907	2.3949	2.1071
C10	3.9080	2.8253	3.5203	2.5272	2.1928	2.1962	1.5515	1.1045	1.1020		3.3702	2.8777	2.4469	2.0439	1.4797
H11	2.5296	2.1656	4.1934	3.2933	4.8558	4.2656	3.8611	3.7266	4.1860	3.3702		1.7603	1.1042	2.2747	2.1032
H12	2.6387	2.1596	4.1077	3.1718	4.3413	4.4101	3.6181	2.6808	3.8099	2.8777	1.7603		1.1094	2.9303	2.1136
C13	2.2389	1.5202	3.5085	2.5120	3.8866	3.5820	2.9744	2.6852	3.3907	2.4469	1.1042	1.1094		2.0442	1.4813
H14	3.8060	2.8728	4.1288	3.1141	3.7714	2.7567	2.7345	2.9376	2.3949	2.0439	2.2747	2.9303	2.0442		1.0252
N15	3.5081	2.5307	3.9742	2.8847	3.4696	2.9578	2.5404	2.0922	2.1071	1.4797	2.1032	2.1136	1.4813	1.0252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.619	H1	C2	C13	116.828
C2	C4	H3	120.202	C2	C4	C7	122.420
C2	C13	H11	110.205	C2	C13	H12	109.429
C2	C13	N15	114.947	H3	C4	C7	117.375
C4	C2	C13	122.550	C4	C7	H5	110.114
C4	C7	H6	110.111	C4	C7	C10	110.863
H5	C7	H6	105.314	H5	C7	C10	110.089
H6	C7	C10	110.210	C7	C10	H8	109.146
C7	C10	H9	110.791	C7	C10	N15	113.855
H8	C10	H9	107.021	H8	C10	N15	107.226
H9	C10	N15	108.524	C10	N15	C13	111.458
C10	N15	H14	107.987	H11	C13	H12	105.345
H11	C13	N15	107.979	H12	C13	N15	108.485
C13	N15	H14	107.893

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.058
2	C	-0.016
3	H	0.060
4	C	-0.021
5	H	0.083
6	H	0.084
7	C	-0.219
8	H	0.091
9	H	0.078
10	C	-0.146
11	H	0.089
12	H	0.097
13	C	-0.203
14	H	0.194
15	N	-0.228

	x	y	z	Total
	0.434	0.619	-0.490	0.901
CHELPG
AIM
ESP

	x	y	z
x	10.839	-0.156	-0.208
y	-0.156	8.831	0.087
z	-0.208	0.087	6.834

<r²>	149.497
(<r²>)^1/2	12.227

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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