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	hartrees
Energy at 0K	-43.394535
Energy at 298.15K	-43.405684
Nuclear repulsion energy	129.028286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3447	0.11
2	A	3198	3063	57.45
3	A	3161	3026	15.21
4	A	3140	3007	62.07
5	A	3105	2973	20.00
6	A	3102	2970	86.45
7	A	3074	2944	45.96
8	A	3046	2916	49.71
9	A	3034	2905	66.91
10	A	1729	1655	2.34
11	A	1495	1432	5.25
12	A	1491	1427	5.01
13	A	1487	1424	13.05
14	A	1481	1418	13.43
15	A	1415	1355	1.42
16	A	1390	1331	1.57
17	A	1362	1304	4.29
18	A	1361	1303	2.03
19	A	1318	1262	0.75
20	A	1249	1196	5.23
21	A	1238	1185	18.52
22	A	1186	1136	8.11
23	A	1153	1104	6.43
24	A	1099	1052	0.64
25	A	1068	1022	7.80
26	A	1019	976	0.17
27	A	1006	964	0.40
28	A	982	940	8.44
29	A	926	887	2.71
30	A	910	872	13.83
31	A	859	822	2.99
32	A	767	734	19.76
33	A	678	649	75.60
34	A	601	576	163.92
35	A	510	488	12.23
36	A	472	452	0.79
37	A	373	357	3.72
38	A	273	262	18.30
39	A	147	141	6.11

Atom	x (Å)	y (Å)	z (Å)
H1	-1.436	2.112	0.174
C2	-0.800	1.227	0.063
H3	1.002	2.364	-0.064
C4	0.556	1.364	-0.050
H5	2.393	0.345	0.470
H6	1.847	0.033	-1.185
C7	1.493	0.163	-0.145
H8	0.635	-1.074	1.435
H9	1.349	-2.020	0.113
C10	0.758	-1.118	0.340
H11	-2.329	-0.144	-0.641
H12	-1.933	-0.311	1.070
C13	-1.486	-0.140	0.071
H14	-0.556	-1.467	-1.254
N15	-0.585	-1.259	-0.256

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0951	2.4628	2.1395	4.2276	4.1168	3.5322	4.0038	4.9831	3.9081	2.5586	2.6307	2.2544	3.9526	3.5036
C2	1.0951		2.1340	1.3671	3.3374	3.1607	2.5360	3.0395	3.8942	2.8292	2.1709	2.1600	1.5300	3.0093	2.5165
H3	2.4628	2.1340		1.0950	2.5091	2.7212	2.2562	3.7682	4.4010	3.5135	4.2088	4.1297	3.5325	4.3036	3.9601
C4	2.1395	1.3671	1.0950		2.1643	2.1743	1.5260	2.8558	3.4794	2.5204	3.3078	3.2022	2.5390	3.2713	2.8679
H5	4.2276	3.3374	2.5091	2.1643		1.7700	1.1052	2.4566	2.6097	2.1976	4.8752	4.4163	3.9298	3.8667	3.4594
H6	4.1168	3.1607	2.7212	2.1743	1.7700		1.1064	3.0914	2.4787	2.1987	4.2147	4.4148	3.5664	2.8334	2.9059
C7	3.5322	2.5360	2.2562	1.5260	1.1052	1.1064		2.1821	2.2029	1.5542	3.8656	3.6653	3.0022	2.8434	2.5201
H8	4.0038	3.0395	3.7682	2.8558	2.4566	3.0914	2.1821		1.7759	1.1029	3.7364	2.7036	2.6895	2.9673	2.0937
H9	4.9831	3.8942	4.4010	3.4794	2.6097	2.4787	2.2029	1.7759		1.1020	4.1967	3.8218	3.4022	2.4083	2.1100
C10	3.9081	2.8292	3.5135	2.5204	2.1976	2.1987	1.5542	1.1029	1.1020		3.3823	2.9026	2.4631	2.0951	1.4760
H11	2.5586	2.1709	4.2088	3.3078	4.8752	4.2147	3.8656	3.7364	4.1967	3.3823		1.7645	1.1032	2.2960	2.1060
H12	2.6307	2.1600	4.1297	3.2022	4.4163	4.4148	3.6653	2.7036	3.8218	2.9026	1.7645		1.1075	2.9387	2.1160
C13	2.2544	1.5300	3.5325	2.5390	3.9298	3.5664	3.0022	2.6895	3.4022	2.4631	1.1032	1.1075		2.0940	1.4745
H14	3.9526	3.0093	4.3036	3.2713	3.8667	2.8334	2.8434	2.9673	2.4083	2.0951	2.2960	2.9387	2.0940		1.0195
N15	3.5036	2.5165	3.9601	2.8679	3.4594	2.9059	2.5201	2.0937	2.1100	1.4760	2.1060	2.1160	1.4745	1.0195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.269	H1	C2	C13	117.400
C2	C4	H3	119.755	C2	C4	C7	122.366
C2	C13	H11	110.004	C2	C13	H12	108.906
C2	C13	N15	113.757	H3	C4	C7	117.876
C4	C2	C13	122.319	C4	C7	H5	109.647
C4	C7	H6	110.356	C4	C7	C10	109.823
H5	C7	H6	106.323	H5	C7	C10	110.314
H6	C7	C10	110.324	C7	C10	H8	109.241
C7	C10	H9	110.916	C7	C10	N15	112.515
H8	C10	H9	107.304	H8	C10	N15	107.677
H9	C10	N15	109.004	C10	N15	C13	113.187
C10	N15	H14	112.909	H11	C13	H12	105.916
H11	C13	N15	108.716	H12	C13	N15	109.246
C13	N15	H14	112.934

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	0.253
2	C	-0.280
3	H	0.254
4	C	-0.323
5	H	0.119
6	H	0.128
7	C	-0.104
8	H	0.161
9	H	0.190
10	C	-0.383
11	H	0.165
12	H	0.152
13	C	-0.352
14	H	0.242
15	N	-0.220

	x	y	z	Total
	0.598	0.845	-0.710	1.256
CHELPG
AIM
ESP

	x	y	z
x	10.027	-0.035	-0.239
y	-0.035	7.813	0.103
z	-0.239	0.103	6.168

<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)