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	hartrees
Energy at 0K	-42.323128
Energy at 298.15K	-42.334767
Nuclear repulsion energy	130.299794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3380	0.49
2	A	3362	3019	58.00
3	A	3328	2989	23.59
4	A	3282	2947	87.51
5	A	3264	2931	47.76
6	A	3247	2916	105.60
7	A	3233	2903	39.63
8	A	3221	2892	86.19
9	A	3202	2875	62.50
10	A	1871	1680	3.52
11	A	1638	1471	12.39
12	A	1633	1466	0.81
13	A	1621	1455	2.44
14	A	1613	1448	1.72
15	A	1536	1379	15.10
16	A	1532	1376	10.39
17	A	1499	1346	2.86
18	A	1464	1315	0.33
19	A	1438	1291	1.94
20	A	1363	1224	5.50
21	A	1302	1169	23.46
22	A	1288	1156	4.96
23	A	1225	1100	14.36
24	A	1197	1075	3.17
25	A	1118	1004	4.90
26	A	1100	988	1.39
27	A	1083	972	11.29
28	A	1060	952	11.36
29	A	982	882	27.34
30	A	956	858	8.28
31	A	910	817	36.67
32	A	883	793	65.24
33	A	817	733	43.86
34	A	715	642	22.83
35	A	552	496	0.96
36	A	509	457	0.82
37	A	411	369	1.64
38	A	312	280	8.54
39	A	180	162	1.98

Atom	x (Å)	y (Å)	z (Å)
H1	-1.561	2.012	0.133
C2	-0.872	1.180	0.057
H3	0.824	2.421	-0.085
C4	0.451	1.405	-0.047
H5	2.318	0.495	0.518
H6	1.846	0.179	-1.139
C7	1.460	0.267	-0.119
H8	0.679	-1.056	1.410
H9	1.451	-1.903	0.078
C10	0.808	-1.058	0.327
H11	-2.315	-0.287	-0.583
H12	-1.840	-0.435	1.094
C13	-1.459	-0.228	0.091
H14	-0.410	-1.292	-1.277
N15	-0.509	-1.280	-0.276

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0831	2.4289	2.1091	4.1832	4.0730	3.4980	4.0072	4.9398	3.8822	2.5237	2.6443	2.2432	3.7726	3.4801
C2	1.0831		2.1059	1.3458	3.2954	3.1341	2.5106	3.0384	3.8600	2.8107	2.1550	2.1497	1.5260	2.8471	2.5086
H3	2.4289	2.1059		1.0830	2.5117	2.6808	2.2462	3.7869	4.3719	3.5028	4.1752	4.0795	3.5012	4.0905	3.9381
C4	2.1091	1.3458	1.0830		2.1531	2.1548	1.5226	2.8686	3.4576	2.5161	3.2860	3.1523	2.5164	3.0867	2.8603
H5	4.1832	3.2954	2.5117	2.1531		1.7523	1.0928	2.4261	2.5867	2.1744	4.8257	4.2998	3.8692	3.7230	3.4314
H6	4.0730	3.1341	2.6808	2.1548	1.7523		1.0945	3.0635	2.4434	2.1808	4.2238	4.3536	3.5499	2.6969	2.9018
C7	3.4980	2.5106	2.2462	1.5226	1.0928	1.0945		2.1675	2.1786	1.5425	3.8434	3.5857	2.9681	2.6965	2.5093
H8	4.0072	3.0384	3.7869	2.8686	2.4261	3.0635	2.1675		1.7569	1.0909	3.6769	2.6132	2.6444	2.9091	2.0747
H9	4.9398	3.8600	4.3719	3.4576	2.5867	2.4434	2.1786	1.7569		1.0908	4.1507	3.7440	3.3574	2.3824	2.0875
C10	3.8822	2.8107	3.5028	2.5161	2.1744	2.1808	1.5425	1.0909	1.0908		3.3419	2.8261	2.4248	2.0275	1.4653
H11	2.5237	2.1550	4.1752	3.2860	4.8257	4.2238	3.8434	3.6769	4.1507	3.3419		1.7486	1.0906	2.2627	2.0827
H12	2.6443	2.1497	4.0795	3.1523	4.2998	4.3536	3.5857	2.6132	3.7440	2.8261	1.7486		1.0930	2.8988	2.0885
C13	2.2432	1.5260	3.5012	2.5164	3.8692	3.5499	2.9681	2.6444	3.3574	2.4248	1.0906	1.0930		2.0257	1.4636
H14	3.7726	2.8471	4.0905	3.0867	3.7230	2.6969	2.6965	2.9091	2.3824	2.0275	2.2627	2.8988	2.0257		1.0061
N15	3.4801	2.5086	3.9381	2.8603	3.4314	2.9018	2.5093	2.0747	2.0875	1.4653	2.0827	2.0885	1.4636	1.0061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.147	H1	C2	C13	117.582
C2	C4	H3	119.846	C2	C4	C7	122.034
C2	C13	H11	109.774	C2	C13	H12	109.220
C2	C13	N15	114.082	H3	C4	C7	118.120
C4	C2	C13	122.267	C4	C7	H5	109.727
C4	C7	H6	109.763	C4	C7	C10	110.342
H5	C7	H6	106.478	H5	C7	C10	110.022
H6	C7	C10	110.433	C7	C10	H8	109.593
C7	C10	H9	110.475	C7	C10	N15	113.052
H8	C10	H9	107.281	H8	C10	N15	107.616
H9	C10	N15	108.622	C10	N15	C13	111.770
C10	N15	H14	108.823	H11	C13	H12	106.412
H11	C13	N15	108.376	H12	C13	N15	108.691
C13	N15	H14	108.806

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

using model chemistry: HF/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	0.254
2	C	-0.335
3	H	0.254
4	C	-0.357
5	H	0.092
6	H	0.087
7	C	-0.030
8	H	0.106
9	H	0.157
10	C	-0.189
11	H	0.136
12	H	0.107
13	C	-0.141
14	H	0.271
15	N	-0.413

	x	y	z	Total
	0.587	0.992	-0.507	1.260
CHELPG
AIM
ESP

	x	y	z
x	10.054	0.124	-0.239
y	0.124	7.698	-0.007
z	-0.239	-0.007	6.206

<r²>	122.904
(<r²>)^1/2	11.086

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

using model chemistry: HF/CEP-31G*

States and conformations

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