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	hartrees
Energy at 0K	-250.555288
Energy at 298.15K	-250.566622
Nuclear repulsion energy	240.302461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3370	0.11
2	A	3186	3062	34.10
3	A	3160	3038	9.04
4	A	3103	2983	38.67
5	A	3076	2957	25.45
6	A	3067	2948	48.18
7	A	3044	2926	27.70
8	A	3019	2901	35.98
9	A	3005	2888	46.39
10	A	1747	1679	2.21
11	A	1484	1427	6.79
12	A	1455	1399	2.87
13	A	1441	1385	9.83
14	A	1436	1381	1.06
15	A	1409	1354	0.88
16	A	1384	1330	7.60
17	A	1360	1308	4.60
18	A	1332	1280	0.25
19	A	1317	1266	0.58
20	A	1250	1201	5.31
21	A	1217	1170	16.62
22	A	1182	1137	4.05
23	A	1142	1098	10.59
24	A	1098	1056	2.68
25	A	1060	1018	5.75
26	A	1007	968	5.04
27	A	996	958	0.15
28	A	970	932	2.56
29	A	934	898	5.82
30	A	910	875	16.06
31	A	865	831	0.84
32	A	817	785	91.94
33	A	752	722	24.86
34	A	648	623	20.12
35	A	522	502	1.01
36	A	478	459	0.43
37	A	395	380	1.02
38	A	287	276	7.26
39	A	167	161	1.97

Atom	x (Å)	y (Å)	z (Å)
H1	-1.425	2.087	0.147
C2	-0.785	1.204	0.062
H3	0.977	2.344	-0.098
C4	0.538	1.344	-0.055
H5	2.341	0.342	0.531
H6	1.869	0.054	-1.135
C7	1.464	0.165	-0.113
H8	0.605	-1.097	1.410
H9	1.337	-2.000	0.080
C10	0.739	-1.108	0.316
H11	-2.323	-0.147	-0.581
H12	-1.860	-0.330	1.099
C13	-1.449	-0.144	0.089
H14	-0.476	-1.249	-1.294
N15	-0.583	-1.254	-0.279

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0938	2.4285	2.1087	4.1681	4.0782	3.4794	3.9820	4.9330	3.8623	2.5153	2.6342	2.2316	3.7559	3.4720
C2	1.0938		2.1052	1.3357	3.2764	3.1310	2.4835	3.0077	3.8429	2.7805	2.1454	2.1412	1.5025	2.8198	2.4899
H3	2.4285	2.1052		1.0932	2.5023	2.6676	2.2325	3.7757	4.3621	3.4846	4.1630	4.0784	3.4800	4.0563	3.9258
C4	2.1087	1.3357	1.0932		2.1440	2.1456	1.4999	2.8479	3.4403	2.4876	3.2687	3.1438	2.4863	3.0475	2.8382
H5	4.1681	3.2764	2.5023	2.1440		1.7557	1.1025	2.4202	2.5876	2.1715	4.8194	4.2916	3.8462	3.7147	3.4279
H6	4.0782	3.1310	2.6676	2.1456	1.7557		1.1054	3.0664	2.4447	2.1756	4.2337	4.3643	3.5425	2.6880	2.9078
C7	3.4794	2.4835	2.2325	1.4999	1.1025	1.1054		2.1567	2.1771	1.5264	3.8284	3.5722	2.9361	2.6755	2.4958
H8	3.9820	3.0077	3.7757	2.8479	2.4202	3.0664	2.1567		1.7663	1.1025	3.6661	2.5998	2.6217	2.9159	2.0708
H9	4.9330	3.8429	4.3621	3.4403	2.5876	2.4447	2.1771	1.7663		1.0996	4.1552	3.7478	3.3477	2.3954	2.0903
C10	3.8623	2.7805	3.4846	2.4876	2.1715	2.1756	1.5264	1.1025	1.0996		3.3319	2.8231	2.4014	2.0215	1.4563
H11	2.5153	2.1454	4.1630	3.2687	4.8194	4.2337	3.8284	3.6661	4.1552	3.3319		1.7526	1.1013	2.2659	2.0848
H12	2.6342	2.1412	4.0784	3.1438	4.2916	4.3643	3.5722	2.5998	3.7478	2.8231	1.7526		1.1065	2.9131	2.0941
C13	2.2316	1.5025	3.4800	2.4863	3.8462	3.5425	2.9361	2.6217	3.3477	2.4014	1.1013	1.1065		2.0201	1.4559
H14	3.7559	2.8198	4.0563	3.0475	3.7147	2.6880	2.6755	2.9159	2.3954	2.0215	2.2659	2.9131	2.0201		1.0202
N15	3.4720	2.4899	3.9258	2.8382	3.4279	2.9078	2.4958	2.0708	2.0903	1.4563	2.0848	2.0941	1.4559	1.0202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.115	H1	C2	C13	117.666
C2	C4	H3	119.828	C2	C4	C7	122.178
C2	C13	H11	110.017	C2	C13	H12	109.372
C2	C13	N15	114.623	H3	C4	C7	117.989
C4	C2	C13	122.218	C4	C7	H5	110.009
C4	C7	H6	109.958	C4	C7	C10	110.566
H5	C7	H6	105.351	H5	C7	C10	110.344
H6	C7	C10	110.492	C7	C10	H8	109.181
C7	C10	H9	110.953	C7	C10	N15	113.579
H8	C10	H9	106.660	H8	C10	N15	107.239
H9	C10	N15	108.935	C10	N15	C13	111.098
C10	N15	H14	108.138	H11	C13	H12	105.094
H11	C13	N15	108.436	H12	C13	N15	108.862
C13	N15	H14	108.054

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

using model chemistry: B1B95/cc-pVDZ

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	-0.013
2	C	-0.076
3	H	-0.011
4	C	-0.050
5	H	0.027
6	H	0.032
7	C	-0.015
8	H	0.032
9	H	0.016
10	C	0.040
11	H	0.029
12	H	0.043
13	C	0.086
14	H	0.084
15	N	-0.225

	x	y	z	Total
	0.447	0.584	-0.485	0.881
CHELPG
AIM
ESP

	x	y	z
x	10.740	-0.154	-0.256
y	-0.154	8.589	0.043
z	-0.256	0.043	6.703

<r²>	146.183
(<r²>)^1/2	12.091

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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