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	hartrees
Energy at 0K	-250.596728
Energy at 298.15K	-250.608074
Nuclear repulsion energy	239.527299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3372	0.13
2	A	3176	3065	33.85
3	A	3151	3041	9.77
4	A	3091	2983	37.64
5	A	3063	2956	25.99
6	A	3055	2948	50.40
7	A	3033	2927	28.16
8	A	3005	2900	37.32
9	A	2992	2887	47.31
10	A	1734	1673	2.29
11	A	1486	1434	6.02
12	A	1460	1409	2.91
13	A	1444	1393	10.21
14	A	1440	1390	0.93
15	A	1406	1357	0.67
16	A	1383	1335	6.86
17	A	1359	1312	4.67
18	A	1333	1287	0.28
19	A	1318	1271	0.48
20	A	1250	1206	5.07
21	A	1213	1170	14.81
22	A	1185	1143	3.97
23	A	1139	1099	13.39
24	A	1100	1062	2.91
25	A	1054	1017	5.28
26	A	1007	972	5.90
27	A	994	959	0.10
28	A	972	938	2.49
29	A	927	895	7.28
30	A	902	870	13.02
31	A	862	832	5.98
32	A	816	788	91.44
33	A	756	729	22.55
34	A	649	626	22.51
35	A	526	507	1.05
36	A	484	467	0.41
37	A	397	383	0.97
38	A	293	283	6.85
39	A	167	161	1.83

Atom	x (Å)	y (Å)	z (Å)
H1	-1.445	2.084	0.140
C2	-0.796	1.204	0.059
H3	0.964	2.358	-0.095
C4	0.529	1.354	-0.053
H5	2.343	0.360	0.536
H6	1.876	0.075	-1.136
C7	1.466	0.178	-0.111
H8	0.631	-1.116	1.409
H9	1.355	-1.996	0.056
C10	0.751	-1.110	0.310
H11	-2.328	-0.164	-0.581
H12	-1.863	-0.336	1.104
C13	-1.452	-0.152	0.091
H14	-0.480	-1.269	-1.291
N15	-0.578	-1.263	-0.274

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0958	2.4354	2.1137	4.1803	4.0852	3.4885	4.0200	4.9489	3.8799	2.5207	2.6386	2.2366	3.7711	3.4822
C2	1.0958		2.1101	1.3386	3.2854	3.1372	2.4902	3.0404	3.8561	2.7955	2.1515	2.1456	1.5070	2.8356	2.4994
H3	2.4354	2.1101		1.0952	2.5087	2.6693	2.2374	3.8002	4.3740	3.4984	4.1755	4.0851	3.4889	4.0834	3.9399
C4	2.1137	1.3386	1.0952		2.1501	2.1494	1.5045	2.8714	3.4514	2.5003	3.2783	3.1491	2.4928	3.0713	2.8501
H5	4.1803	3.2854	2.5087	2.1501		1.7590	1.1049	2.4222	2.5989	2.1783	4.8310	4.3005	3.8550	3.7367	3.4382
H6	4.0852	3.1372	2.6693	2.1494	1.7590		1.1079	3.0727	2.4454	2.1823	4.2474	4.3779	3.5542	2.7178	2.9254
C7	3.4885	2.4902	2.2374	1.5045	1.1049	1.1079		2.1638	2.1829	1.5325	3.8385	3.5813	2.9439	2.6973	2.5065
H8	4.0200	3.0404	3.8002	2.8714	2.4222	3.0727	2.1638		1.7688	1.1047	3.6907	2.6311	2.6472	2.9233	2.0771
H9	4.9489	3.8561	4.3740	3.4514	2.5989	2.4454	2.1829	1.7688		1.1019	4.1625	3.7697	3.3589	2.3896	2.0936
C10	3.8799	2.7955	3.4984	2.5003	2.1783	2.1823	1.5325	1.1047	1.1019		3.3422	2.8394	2.4126	2.0263	1.4599
H11	2.5207	2.1515	4.1755	3.2783	4.8310	4.2474	3.8385	3.6907	4.1625	3.3422		1.7560	1.1036	2.2670	2.0891
H12	2.6386	2.1456	4.0851	3.1491	4.3005	4.3779	3.5813	2.6311	3.7697	2.8394	1.7560		1.1089	2.9183	2.0995
C13	2.2366	1.5070	3.4889	2.4928	3.8550	3.5542	2.9439	2.6472	3.3589	2.4126	1.1036	1.1089		2.0250	1.4599
H14	3.7711	2.8356	4.0834	3.0713	3.7367	2.7178	2.6973	2.9233	2.3896	2.0263	2.2670	2.9183	2.0250		1.0217
N15	3.4822	2.4994	3.9399	2.8501	3.4382	2.9254	2.5065	2.0771	2.0936	1.4599	2.0891	2.0995	1.4599	1.0217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.180	H1	C2	C13	117.600
C2	C4	H3	119.886	C2	C4	C7	122.195
C2	C13	H11	110.038	C2	C13	H12	109.272
C2	C13	N15	114.784	H3	C4	C7	117.917
C4	C2	C13	122.217	C4	C7	H5	110.030
C4	C7	H6	109.799	C4	C7	C10	110.824
H5	C7	H6	105.295	H5	C7	C10	110.307
H6	C7	C10	110.446	C7	C10	H8	109.190
C7	C10	H9	110.853	C7	C10	N15	113.755
H8	C10	H9	106.563	H8	C10	N15	107.365
H9	C10	N15	108.812	C10	N15	C13	111.440
C10	N15	H14	108.176	H11	C13	H12	105.063
H11	C13	N15	108.364	H12	C13	N15	108.866
C13	N15	H14	108.069

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

using model chemistry: B3PW91/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	0.002
2	C	-0.090
3	H	0.003
4	C	-0.061
5	H	0.038
6	H	0.043
7	C	-0.043
8	H	0.043
9	H	0.029
10	C	0.022
11	H	0.040
12	H	0.054
13	C	0.064
14	H	0.090
15	N	-0.235

	x	y	z	Total
	0.443	0.577	-0.500	0.882
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>	147.075
(<r²>)^1/2	12.127

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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