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	hartrees
Energy at 0K	-249.212451
Energy at 298.15K	-249.223780
Nuclear repulsion energy	238.403806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3429	3296	1.06
2	A	3185	3061	32.26
3	A	3157	3035	6.83
4	A	3117	2996	27.93
5	A	3081	2961	18.54
6	A	3075	2956	48.77
7	A	3061	2942	15.66
8	A	3027	2910	43.49
9	A	3026	2908	19.36
10	A	1729	1662	1.05
11	A	1533	1474	6.51
12	A	1527	1467	2.77
13	A	1520	1461	11.46
14	A	1512	1453	1.74
15	A	1441	1385	0.43
16	A	1402	1348	0.96
17	A	1386	1332	2.50
18	A	1373	1320	2.36
19	A	1341	1289	0.40
20	A	1289	1239	4.00
21	A	1247	1198	6.51
22	A	1233	1185	2.48
23	A	1127	1084	4.78
24	A	1111	1068	19.03
25	A	1051	1010	2.01
26	A	1019	979	0.38
27	A	1013	974	4.63
28	A	980	942	4.92
29	A	903	868	2.23
30	A	888	854	4.14
31	A	854	821	19.89
32	A	773	743	12.94
33	A	729	701	147.36
34	A	657	631	37.20
35	A	528	508	2.47
36	A	482	464	1.06
37	A	397	382	1.73
38	A	297	285	10.11
39	A	161	155	1.99

Atom	x (Å)	y (Å)	z (Å)
H1	-1.495	2.047	0.142
C2	-0.826	1.192	0.058
H3	0.906	2.375	-0.100
C4	0.491	1.370	-0.057
H5	2.335	0.428	0.528
H6	1.860	0.110	-1.143
C7	1.471	0.216	-0.118
H8	0.645	-1.077	1.414
H9	1.414	-1.963	0.082
C10	0.789	-1.097	0.327
H11	-2.332	-0.218	-0.570
H12	-1.835	-0.384	1.115
C13	-1.462	-0.184	0.098
H14	-0.457	-1.320	-1.309
N15	-0.546	-1.283	-0.287

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0886	2.4355	2.1082	4.1763	4.0816	3.4955	3.9951	4.9548	3.8908	2.5174	2.6409	2.2321	3.8107	3.4894
C2	1.0886		2.1037	1.3347	3.2864	3.1353	2.5025	3.0257	3.8701	2.8148	2.1563	2.1492	1.5165	2.8839	2.5150
H3	2.4355	2.1037		1.0883	2.4956	2.6699	2.2317	3.7784	4.3714	3.5000	4.1749	4.0745	3.4922	4.1201	3.9404
C4	2.1082	1.3347	1.0883		2.1516	2.1539	1.5148	2.8593	3.4610	2.5141	3.2795	3.1403	2.5007	3.1148	2.8579
H5	4.1763	3.2864	2.4956	2.1516		1.7667	1.0994	2.4298	2.6005	2.1806	4.8379	4.2885	3.8698	3.7718	3.4487
H6	4.0816	3.1353	2.6699	2.1539	1.7667		1.1018	3.0697	2.4487	2.1824	4.2436	4.3580	3.5582	2.7279	2.9092
C7	3.4955	2.5025	2.2317	1.5148	1.0994	1.1018		2.1680	2.1889	1.5448	3.8545	3.5789	2.9679	2.7381	2.5191
H8	3.9951	3.0257	3.7784	2.8593	2.4298	3.0697	2.1680		1.7750	1.0971	3.6796	2.5924	2.6397	2.9474	2.0867
H9	4.9548	3.8701	4.3714	3.4610	2.6005	2.4487	2.1889	1.7750		1.0957	4.1843	3.7571	3.3819	2.4186	2.1076
C10	3.8908	2.8148	3.5000	2.5141	2.1806	2.1824	1.5448	1.0971	1.0957		3.3645	2.8310	2.4398	2.0681	1.4813
H11	2.5174	2.1563	4.1749	3.2795	4.8379	4.2436	3.8545	3.6796	4.1843	3.3645		1.7643	1.0978	2.2972	2.0989
H12	2.6409	2.1492	4.0745	3.1403	4.2885	4.3580	3.5789	2.5924	3.7571	2.8310	1.7643		1.1009	2.9403	2.1052
C13	2.2321	1.5165	3.4922	2.5007	3.8698	3.5582	2.9679	2.6397	3.3819	2.4398	1.0978	1.1009		2.0687	1.4814
H14	3.8107	2.8839	4.1201	3.1148	3.7718	2.7279	2.7381	2.9474	2.4186	2.0681	2.2972	2.9403	2.0687		1.0265
N15	3.4894	2.5150	3.9404	2.8579	3.4487	2.9092	2.5191	2.0867	2.1076	1.4813	2.0989	2.1052	1.4814	1.0265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.574	H1	C2	C13	116.963
C2	C4	H3	120.171	C2	C4	C7	122.735
C2	C13	H11	110.101	C2	C13	H12	109.366
C2	C13	N15	114.048	H3	C4	C7	117.090
C4	C2	C13	122.457	C4	C7	H5	109.765
C4	C7	H6	109.796	C4	C7	C10	110.513
H5	C7	H6	106.756	H5	C7	C10	109.970
H6	C7	C10	109.968	C7	C10	H8	109.121
C7	C10	H9	110.842	C7	C10	N15	112.691
H8	C10	H9	108.085	H8	C10	N15	107.114
H9	C10	N15	108.820	C10	N15	C13	110.878
C10	N15	H14	109.784	H11	C13	H12	106.720
H11	C13	N15	108.010	H12	C13	N15	108.324
C13	N15	H14	109.824

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

using model chemistry: B3PW91/3-21G

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	0.203
2	C	-0.215
3	H	0.207
4	C	-0.178
5	H	0.218
6	H	0.220
7	C	-0.494
8	H	0.230
9	H	0.221
10	C	-0.274
11	H	0.226
12	H	0.238
13	C	-0.318
14	H	0.282
15	N	-0.566

	x	y	z	Total
	0.515	0.856	-0.523	1.127
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	148.051
(<r²>)^1/2	12.168

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

using model chemistry: B3PW91/3-21G

States and conformations

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