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	hartrees
Energy at 0K	-249.019950
Energy at 298.15K	-249.031690
Nuclear repulsion energy	240.536994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3387	0.40
2	A	3329	3022	39.20
3	A	3301	2997	14.10
4	A	3231	2934	60.47
5	A	3212	2917	41.88
6	A	3199	2905	80.97
7	A	3179	2886	27.15
8	A	3159	2868	63.00
9	A	3150	2860	46.92
10	A	1874	1701	1.54
11	A	1629	1479	10.08
12	A	1601	1454	1.53
13	A	1588	1442	3.60
14	A	1580	1435	2.03
15	A	1528	1387	3.70
16	A	1518	1378	12.74
17	A	1487	1351	4.47
18	A	1456	1322	0.19
19	A	1431	1300	1.30
20	A	1356	1232	5.16
21	A	1306	1186	18.37
22	A	1286	1168	4.81
23	A	1229	1116	16.85
24	A	1203	1093	2.62
25	A	1120	1017	3.89
26	A	1105	1003	0.56
27	A	1086	986	12.00
28	A	1061	963	9.86
29	A	982	892	16.53
30	A	953	865	7.78
31	A	915	831	31.79
32	A	882	801	63.98
33	A	819	744	30.37
34	A	715	650	20.49
35	A	565	513	0.93
36	A	519	472	0.62
37	A	431	391	0.89
38	A	314	285	7.49
39	A	187	170	1.61

Atom	x (Å)	y (Å)	z (Å)
H1	-1.496	2.029	0.133
C2	-0.826	1.179	0.058
H3	0.880	2.375	-0.092
C4	0.480	1.367	-0.050
H5	2.318	0.426	0.532
H6	1.858	0.132	-1.130
C7	1.458	0.220	-0.113
H8	0.671	-1.101	1.398
H9	1.408	-1.945	0.048
C10	0.785	-1.088	0.310
H11	-2.308	-0.233	-0.577
H12	-1.841	-0.393	1.097
C13	-1.447	-0.198	0.093
H14	-0.445	-1.288	-1.276
N15	-0.534	-1.268	-0.274

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0854	2.4116	2.0921	4.1562	4.0558	3.4730	4.0120	4.9233	3.8669	2.5069	2.6299	2.2286	3.7547	3.4593
C2	1.0854		2.0892	1.3243	3.2672	3.1170	2.4832	3.0386	3.8406	2.7924	2.1434	2.1399	1.5105	2.8304	2.4867
H3	2.4116	2.0892		1.0849	2.5007	2.6583	2.2316	3.7876	4.3548	3.4877	4.1478	4.0595	3.4739	4.0717	3.9124
C4	2.0921	1.3243	1.0849		2.1451	2.1430	1.5092	2.8682	3.4417	2.5005	3.2581	3.1310	2.4865	3.0679	2.8330
H5	4.1562	3.2672	2.5007	2.1451		1.7493	1.0943	2.4071	2.5859	2.1662	4.8027	4.2762	3.8407	3.7206	3.4137
H6	4.0558	3.1170	2.6583	2.1430	1.7493		1.0970	3.0530	2.4307	2.1715	4.2192	4.3499	3.5394	2.7104	2.9014
C7	3.4730	2.4832	2.2316	1.5092	1.0943	1.0970		2.1552	2.1716	1.5303	3.8217	3.5667	2.9414	2.6925	2.4915
H8	4.0120	3.0386	3.7876	2.8682	2.4071	3.0530	2.1552		1.7540	1.0938	3.6784	2.6273	2.6460	2.9035	2.0676
H9	4.9233	3.8406	4.3548	3.4417	2.5859	2.4307	2.1716	1.7540		1.0915	4.1391	3.7501	3.3467	2.3705	2.0815
C10	3.8669	2.7924	3.4877	2.5005	2.1662	2.1715	1.5303	1.0938	1.0915		3.3295	2.8280	2.4119	2.0170	1.4535
H11	2.5069	2.1434	4.1478	3.2581	4.8027	4.2192	3.8217	3.6784	4.1391	3.3295		1.7453	1.0924	2.2521	2.0764
H12	2.6299	2.1399	4.0595	3.1310	4.2762	4.3499	3.5667	2.6273	3.7501	2.8280	1.7453		1.0961	2.8947	2.0864
C13	2.2286	1.5105	3.4739	2.4865	3.8407	3.5394	2.9414	2.6460	3.3467	2.4119	1.0924	1.0961		2.0161	1.4533
H14	3.7547	2.8304	4.0717	3.0679	3.7206	2.7104	2.6925	2.9035	2.3705	2.0170	2.2521	2.8947	2.0161		1.0061
N15	3.4593	2.4867	3.9124	2.8330	3.4137	2.9014	2.4915	2.0676	2.0815	1.4535	2.0764	2.0864	1.4533	1.0061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.176	H1	C2	C13	117.358
C2	C4	H3	119.945	C2	C4	C7	122.284
C2	C13	H11	109.824	C2	C13	H12	109.330
C2	C13	N15	114.057	H3	C4	C7	117.771
C4	C2	C13	122.465	C4	C7	H5	109.939
C4	C7	H6	109.617	C4	C7	C10	110.703
H5	C7	H6	105.934	H5	C7	C10	110.140
H6	C7	C10	110.399	C7	C10	H8	109.299
C7	C10	H9	110.732	C7	C10	N15	113.207
H8	C10	H9	106.761	H8	C10	N15	107.681
H9	C10	N15	108.916	C10	N15	C13	112.140
C10	N15	H14	108.818	H11	C13	H12	105.783
H11	C13	N15	108.468	H12	C13	N15	109.047
C13	N15	H14	108.751

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

using model chemistry: HF/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	CHELPG
1	H	0.016	0.101
2	C	-0.127	-0.310
3	H	0.017	0.106
4	C	-0.088	-0.170
5	H	0.031	-0.044
6	H	0.033	-0.021
7	C	-0.017	0.131
8	H	0.032	0.000
9	H	0.025	-0.029
10	C	0.106	0.299
11	H	0.032	-0.058
12	H	0.042	-0.038
13	C	0.174	0.535
14	H	0.090	0.348
15	N	-0.366	-0.851

	x	y	z	Total
	0.460	0.740	-0.485	0.997
CHELPG
AIM
ESP

	x	y	z
x	10.342	-0.025	-0.245
y	-0.025	7.992	0.029
z	-0.245	0.029	6.423

<r²>	146.532
(<r²>)^1/2	12.105

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

using model chemistry: HF/cc-pVDZ

States and conformations

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