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	hartrees
Energy at 0K	-249.090551
Energy at 298.15K	-249.102262
HF Energy	-249.090551
Nuclear repulsion energy	241.259989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3389	1.44
2	A	3307	2991	36.52
3	A	3280	2968	14.88
4	A	3207	2901	59.31
5	A	3188	2884	37.57
6	A	3176	2873	82.08
7	A	3157	2856	18.80
8	A	3139	2839	51.40
9	A	3131	2832	41.55
10	A	1851	1674	3.72
11	A	1628	1473	10.90
12	A	1622	1468	1.89
13	A	1610	1456	3.06
14	A	1601	1448	3.54
15	A	1538	1391	0.35
16	A	1526	1380	12.58
17	A	1493	1351	4.67
18	A	1473	1332	0.19
19	A	1439	1301	0.93
20	A	1364	1234	4.03
21	A	1310	1185	18.35
22	A	1295	1171	5.44
23	A	1225	1108	20.57
24	A	1211	1096	1.81
25	A	1117	1011	2.18
26	A	1115	1008	1.41
27	A	1089	985	9.79
28	A	1062	961	10.70
29	A	975	882	11.32
30	A	949	858	4.09
31	A	907	821	23.72
32	A	863	781	61.53
33	A	815	738	54.47
34	A	717	649	25.31
35	A	565	511	1.04
36	A	520	471	0.52
37	A	434	392	0.62
38	A	308	278	8.09
39	A	185	168	1.91

Atom	x (Å)	y (Å)	z (Å)
H1	-1.491	2.017	0.134
C2	-0.825	1.175	0.058
H3	0.867	2.366	-0.091
C4	0.473	1.366	-0.051
H5	2.305	0.433	0.527
H6	1.851	0.139	-1.124
C7	1.454	0.225	-0.115
H8	0.683	-1.100	1.388
H9	1.409	-1.932	0.040
C10	0.789	-1.085	0.308
H11	-2.294	-0.234	-0.581
H12	-1.841	-0.390	1.085
C13	-1.445	-0.199	0.091
H14	-0.459	-1.327	-1.261
N15	-0.530	-1.266	-0.267

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0762	2.3944	2.0781	4.1320	4.0352	3.4569	4.0021	4.9000	3.8540	2.4945	2.6121	2.2166	3.7676	3.4447
C2	1.0762		2.0744	1.3170	3.2507	3.1040	2.4756	3.0364	3.8265	2.7887	2.1337	2.1305	1.5076	2.8523	2.4808
H3	2.3944	2.0744		1.0757	2.4871	2.6454	2.2207	3.7729	4.3339	3.4750	4.1223	4.0394	3.4578	4.0950	3.8960
C4	2.0781	1.3170	1.0757		2.1349	2.1345	1.5060	2.8625	3.4288	2.4970	3.2405	3.1199	2.4796	3.0962	2.8254
H5	4.1320	3.2507	2.4871	2.1349		1.7374	1.0858	2.3922	2.5758	2.1564	4.7778	4.2642	3.8277	3.7331	3.3998
H6	4.0352	3.1040	2.6454	2.1345	1.7374		1.0881	3.0349	2.4166	2.1628	4.1976	4.3358	3.5294	2.7398	2.8950
C7	3.4569	2.4756	2.2207	1.5060	1.0858	1.0881		2.1465	2.1625	1.5285	3.8052	3.5610	2.9372	2.7172	2.4870
H8	4.0021	3.0364	3.7729	2.8625	2.3922	3.0349	2.1465		1.7420	1.0851	3.6735	2.6400	2.6502	2.8936	2.0593
H9	4.9000	3.8265	4.3339	3.4288	2.5758	2.4166	2.1625	1.7420		1.0827	4.1207	3.7457	3.3389	2.3549	2.0726
C10	3.8540	2.7887	3.4750	2.4970	2.1564	2.1628	1.5285	1.0851	1.0827		3.3204	2.8298	2.4134	2.0197	1.4511
H11	2.4945	2.1337	4.1223	3.2405	4.7778	4.1976	3.8052	3.6735	4.1207	3.3204		1.7341	1.0839	2.2418	2.0681
H12	2.6121	2.1305	4.0394	3.1199	4.2642	4.3358	3.5610	2.6400	3.7457	2.8298	1.7341		1.0874	2.8797	2.0776
C13	2.2166	1.5076	3.4578	2.4796	3.8277	3.5294	2.9372	2.6502	3.3389	2.4134	1.0839	1.0874		2.0181	1.4509
H14	3.7676	2.8523	4.0950	3.0962	3.7331	2.7398	2.7172	2.8936	2.3549	2.0197	2.2418	2.8797	2.0181		0.9978
N15	3.4447	2.4808	3.8960	2.8254	3.3998	2.8950	2.4870	2.0593	2.0726	1.4511	2.0681	2.0776	1.4509	0.9978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.194	H1	C2	C13	117.180
C2	C4	H3	119.885	C2	C4	C7	122.408
C2	C13	H11	109.759	C2	C13	H12	109.302
C2	C13	N15	113.954	H3	C4	C7	117.705
C4	C2	C13	122.626	C4	C7	H5	109.849
C4	C7	H6	109.681	C4	C7	C10	110.742
H5	C7	H6	106.109	H5	C7	C10	109.994
H6	C7	C10	110.362	C7	C10	H8	109.256
C7	C10	H9	110.663	C7	C10	N15	113.140
H8	C10	H9	106.947	H8	C10	N15	107.705
H9	C10	N15	108.902	C10	N15	C13	112.536
C10	N15	H14	109.741	H11	C13	H12	106.003
H11	C13	N15	108.485	H12	C13	N15	109.032
C13	N15	H14	109.618

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

using model chemistry: HF/daug-cc-pVTZ

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	0.445
2	C	-0.452
3	H	0.566
4	C	-0.706
5	H	0.095
6	H	0.375
7	C	-0.082
8	H	0.656
9	H	0.457
10	C	-1.022
11	H	0.380
12	H	0.382
13	C	-0.609
14	H	-0.248
15	N	-0.238

	x	y	z	Total
	0.510	0.748	-0.482	1.026
CHELPG
AIM
ESP

	x	y	z
x	11.009	0.082	-0.173
y	0.082	9.250	0.009
z	-0.173	0.009	7.750

<r²>	146.031
(<r²>)^1/2	12.084

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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