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	hartrees
Energy at 0K	-249.080143
Energy at 298.15K	-249.091893
HF Energy	-249.080143
Nuclear repulsion energy	241.137343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3403	0.50
2	A	3314	3011	37.26
3	A	3289	2988	13.90
4	A	3220	2926	61.53
5	A	3200	2908	39.66
6	A	3187	2896	83.58
7	A	3170	2880	19.29
8	A	3152	2864	53.17
9	A	3141	2854	42.94
10	A	1856	1686	2.88
11	A	1633	1484	10.49
12	A	1625	1477	2.28
13	A	1612	1465	3.91
14	A	1605	1458	2.91
15	A	1539	1399	0.44
16	A	1528	1389	12.98
17	A	1495	1359	4.17
18	A	1475	1340	0.25
19	A	1442	1310	0.91
20	A	1366	1241	4.73
21	A	1312	1192	16.42
22	A	1298	1179	6.32
23	A	1225	1113	21.21
24	A	1212	1101	2.59
25	A	1118	1016	2.25
26	A	1112	1011	0.84
27	A	1090	991	11.58
28	A	1064	967	12.37
29	A	974	885	13.52
30	A	949	862	3.59
31	A	911	827	34.44
32	A	869	790	66.45
33	A	821	746	50.65
34	A	718	652	24.34
35	A	567	516	0.96
36	A	523	475	0.59
37	A	435	395	0.84
38	A	312	284	8.91
39	A	187	170	1.80

Atom	x (Å)	y (Å)	z (Å)
H1	2.320	-0.453	-0.628
C2	1.407	-0.191	-0.196
H3	1.484	1.834	-0.647
C4	0.954	1.054	-0.199
H5	-0.730	2.276	0.332
H6	-0.302	1.001	1.468
C7	-0.370	1.254	0.412
H8	-1.592	0.602	-1.245
H9	-2.286	0.274	0.343
C10	-1.366	0.274	-0.237
H11	0.366	-1.029	1.446
H12	0.899	-2.214	0.254
C13	0.504	-1.211	0.379
H14	-1.447	-1.762	0.016
N15	-0.784	-1.087	-0.327

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0438	2.4348	2.0786	4.2040	3.6587	3.3512	4.0991	4.7639	3.7775	2.9069	2.4290	2.2106	4.0398	3.1828
C2	1.0438		2.0759	1.3246	3.3063	2.6670	2.3693	3.2743	3.7612	2.8115	2.1169	2.1335	1.4782	3.2640	2.3703
H3	2.4348	2.0759		1.0440	2.4607	2.8910	2.2120	3.3668	4.1984	3.2745	3.7184	4.1877	3.3589	4.6857	3.7119
C4	2.0786	1.3246	1.0440		2.1476	2.0881	1.4715	2.7896	3.3767	2.4479	2.7184	3.2993	2.3801	3.7065	2.7608
H5	4.2040	3.3063	2.4607	2.1476		1.7602	1.0868	2.4567	2.5361	2.1770	3.6564	4.7771	3.6995	4.1136	3.4282
H6	3.6587	2.6670	2.8910	2.0881	1.7602		1.0884	3.0305	2.3940	2.1372	2.1382	3.6406	2.5945	3.3247	2.7956
C7	3.3512	2.3693	2.2120	1.4715	1.0868	1.0884		2.1595	2.1536	1.5407	2.6125	3.6959	2.6155	3.2267	2.4897
H8	4.0991	3.2743	3.3668	2.7896	2.4567	3.0305	2.1595		1.7638	1.0840	3.7063	4.0475	3.2121	2.6832	2.0860
H9	4.7639	3.7612	4.1984	3.3767	2.5361	2.3940	2.1536	1.7638		1.0880	3.1549	4.0430	3.1615	2.2267	2.1356
C10	3.7775	2.8115	3.2745	2.4479	2.1770	2.1372	1.5407	1.0840	1.0880		2.7441	3.3998	2.4659	2.0529	1.4832
H11	2.9069	2.1169	3.7184	2.7184	3.6564	2.1382	2.6125	3.7063	3.1549	2.7441		1.7623	1.0910	2.4223	2.1135
H12	2.4290	2.1335	4.1877	3.2993	4.7771	3.6406	3.6959	4.0475	4.0430	3.3998	1.7623		1.0849	2.4007	2.1066
C13	2.2106	1.4782	3.3589	2.3801	3.6995	2.5945	2.6155	3.2121	3.1615	2.4659	1.0910	1.0849		2.0594	1.4736
H14	4.0398	3.2640	4.6857	3.7065	4.1136	3.3247	3.2267	2.6832	2.2267	2.0529	2.4223	2.4007	2.0594		1.0058
N15	3.1828	2.3703	3.7119	2.7608	3.4282	2.7956	2.4897	2.0860	2.1356	1.4832	2.1135	2.1066	1.4736	1.0058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.269	H1	C2	C13	121.487
C2	C4	H3	121.976	C2	C4	C7	115.752
C2	C13	H11	110.049	C2	C13	H12	111.773
C2	C13	N15	106.835	H3	C4	C7	122.207
C4	C2	C13	116.138	C4	C7	H5	113.312
C4	C7	H6	108.382	C4	C7	C10	108.694
H5	C7	H6	108.036	H5	C7	C10	110.717
H6	C7	C10	107.515	C7	C10	H8	109.494
C7	C10	H9	108.803	C7	C10	N15	110.831
H8	C10	H9	108.594	H8	C10	N15	107.684
H9	C10	N15	111.391	C10	N15	C13	113.018
C10	N15	H14	109.646	H11	C13	H12	108.177
H11	C13	N15	110.099	H12	C13	N15	109.911
C13	N15	H14	110.912

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

using model chemistry: HF/TZVP

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	0.110
2	C	-0.208
3	H	0.112
4	C	-0.141
5	H	0.082
6	H	0.078
7	C	-0.109
8	H	0.087
9	H	0.109
10	C	-0.132
11	H	0.099
12	H	0.092
13	C	-0.061
14	H	0.175
15	N	-0.293

	x	y	z	Total
	0.543	0.809	-0.496	1.093
CHELPG
AIM
ESP

	x	y	z
x	10.684	0.043	-0.206
y	0.043	8.482	0.015
z	-0.206	0.015	7.208

<r²>	146.094
(<r²>)^1/2	12.087

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

using model chemistry: HF/TZVP

States and conformations

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