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	hartrees
Energy at 0K	-43.461279
Energy at 298.15K	-43.472464
Nuclear repulsion energy	129.720875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3396	0.23
2	A	3188	3051	41.14
3	A	3156	3021	11.76
4	A	3127	2993	50.96
5	A	3098	2966	2.17
6	A	3097	2965	73.39
7	A	3073	2941	46.69
8	A	3049	2919	42.27
9	A	3043	2913	48.50
10	A	1741	1667	3.40
11	A	1489	1425	9.62
12	A	1484	1421	2.08
13	A	1470	1407	11.03
14	A	1466	1403	2.92
15	A	1405	1345	1.79
16	A	1391	1332	8.31
17	A	1362	1304	2.81
18	A	1334	1277	0.57
19	A	1320	1263	0.71
20	A	1248	1195	5.53
21	A	1212	1160	19.25
22	A	1181	1130	6.81
23	A	1134	1085	6.25
24	A	1087	1041	2.57
25	A	1053	1008	7.78
26	A	997	955	1.12
27	A	992	950	1.00
28	A	970	928	4.30
29	A	927	887	9.67
30	A	906	867	18.60
31	A	854	818	0.67
32	A	813	778	108.17
33	A	744	712	40.04
34	A	647	619	31.87
35	A	506	484	1.32
36	A	463	443	0.49
37	A	373	357	1.95
38	A	281	269	8.66
39	A	154	147	2.30

Atom	x (Å)	y (Å)	z (Å)
H1	-1.375	2.146	0.152
C2	-0.760	1.243	0.062
H3	1.065	2.332	-0.092
C4	0.593	1.344	-0.054
H5	2.366	0.267	0.532
H6	1.884	-0.012	-1.144
C7	1.487	0.119	-0.120
H8	0.572	-1.117	1.420
H9	1.277	-2.050	0.086
C10	0.706	-1.137	0.325
H11	-2.341	-0.081	-0.589
H12	-1.880	-0.279	1.100
C13	-1.469	-0.105	0.087
H14	-0.516	-1.249	-1.297
N15	-0.627	-1.248	-0.282

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0958	2.4591	2.1344	4.2033	4.1179	3.5175	4.0050	4.9643	3.8908	2.5374	2.6521	2.2535	3.7894	3.5022
C2	1.0958		2.1313	1.3617	3.3086	3.1660	2.5194	3.0306	3.8726	2.8079	2.1621	2.1556	1.5230	2.8489	2.5182
H3	2.4591	2.1313		1.0958	2.5193	2.6976	2.2538	3.7980	4.3916	3.5130	4.2039	4.1124	3.5206	4.0962	3.9649
C4	2.1344	1.3617	1.0958		2.1561	2.1672	1.5188	2.8688	3.4659	2.5130	3.3053	3.1750	2.5242	3.0822	2.8743
H5	4.2033	3.3086	2.5193	2.1561		1.7666	1.1048	2.4338	2.5993	2.1842	4.8515	4.3183	3.8789	3.7354	3.4525
H6	4.1179	3.1660	2.6976	2.1672	1.7666		1.1061	3.0849	2.4569	2.1936	4.2623	4.3904	3.5733	2.7043	2.9286
C7	3.5175	2.5194	2.2538	1.5188	1.1048	1.1061		2.1762	2.1889	1.5444	3.8620	3.6031	2.9718	2.6959	2.5227
H8	4.0050	3.0306	3.7980	2.8688	2.4338	3.0849	2.1762		1.7742	1.1031	3.6869	2.6102	2.6391	2.9298	2.0860
H9	4.9643	3.8726	4.3916	3.4659	2.5993	2.4569	2.1889	1.7742		1.1031	4.1748	3.7592	3.3655	2.4026	2.0989
C10	3.8908	2.8079	3.5130	2.5130	2.1842	2.1936	1.5444	1.1031	1.1031		3.3525	2.8327	2.4196	2.0345	1.4694
H11	2.5374	2.1621	4.2039	3.3053	4.8515	4.2623	3.8620	3.6869	4.1748	3.3525		1.7622	1.1036	2.2800	2.0966
H12	2.6521	2.1556	4.1124	3.1750	4.3183	4.3904	3.6031	2.6102	3.7592	2.8327	1.7622		1.1072	2.9238	2.1022
C13	2.2535	1.5230	3.5206	2.5242	3.8789	3.5733	2.9718	2.6391	3.3655	2.4196	1.1036	1.1072		2.0329	1.4670
H14	3.7894	2.8489	4.0962	3.0822	3.7354	2.7043	2.6959	2.9298	2.4026	2.0345	2.2800	2.9238	2.0329		1.0212
N15	3.5022	2.5182	3.9649	2.8743	3.4525	2.9286	2.5227	2.0860	2.0989	1.4694	2.0966	2.1022	1.4670	1.0212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.183	H1	C2	C13	117.820
C2	C4	H3	119.898	C2	C4	C7	121.907
C2	C13	H11	109.776	C2	C13	H12	109.062
C2	C13	N15	114.734	H3	C4	C7	118.192
C4	C2	C13	121.994	C4	C7	H5	109.526
C4	C7	H6	110.324	C4	C7	C10	110.246
H5	C7	H6	106.078	H5	C7	C10	109.959
H6	C7	C10	110.622	C7	C10	H8	109.436
C7	C10	H9	110.430	C7	C10	N15	113.638
H8	C10	H9	107.064	H8	C10	N15	107.510
H9	C10	N15	108.519	C10	N15	C13	110.976
C10	N15	H14	108.195	H11	C13	H12	105.711
H11	C13	N15	108.470	H12	C13	N15	108.699
C13	N15	H14	108.239

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

using model chemistry: B1B95/CEP-31G*

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	0.275
2	C	-0.326
3	H	0.275
4	C	-0.372
5	H	0.121
6	H	0.126
7	C	-0.095
8	H	0.151
9	H	0.195
10	C	-0.375
11	H	0.170
12	H	0.141
13	C	-0.323
14	H	0.249
15	N	-0.213

	x	y	z	Total
	0.648	0.896	-0.495	1.212
CHELPG
AIM
ESP

	x	y	z
x	10.173	-0.097	-0.261
y	-0.097	8.121	0.000
z	-0.261	0.000	6.333

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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