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	hartrees
Energy at 0K	-250.646883
Energy at 298.15K	-250.658247
Nuclear repulsion energy	239.936809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3396	0.55
2	A	3194	3061	33.33
3	A	3170	3038	9.71
4	A	3114	2984	38.07
5	A	3086	2957	23.34
6	A	3075	2947	48.65
7	A	3054	2927	23.57
8	A	3027	2901	37.06
9	A	3016	2890	44.23
10	A	1738	1665	3.60
11	A	1492	1430	7.74
12	A	1477	1415	3.66
13	A	1462	1401	11.55
14	A	1458	1397	1.73
15	A	1415	1356	0.76
16	A	1387	1329	5.38
17	A	1363	1307	4.65
18	A	1338	1283	0.22
19	A	1321	1266	0.48
20	A	1252	1200	4.22
21	A	1221	1171	16.52
22	A	1190	1140	6.01
23	A	1145	1097	11.44
24	A	1102	1057	1.75
25	A	1060	1016	5.83
26	A	1009	967	3.21
27	A	992	951	0.14
28	A	977	936	4.93
29	A	932	893	6.21
30	A	908	870	12.80
31	A	865	829	2.66
32	A	804	771	80.99
33	A	752	721	42.83
34	A	646	619	27.73
35	A	529	506	1.24
36	A	487	466	0.39
37	A	400	384	0.76
38	A	289	277	7.81
39	A	165	158	1.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.451	2.071	0.143
C2	-0.801	1.198	0.061
H3	0.948	2.358	-0.098
C4	0.521	1.354	-0.055
H5	2.331	0.373	0.540
H6	1.876	0.083	-1.131
C7	1.465	0.186	-0.113
H8	0.640	-1.111	1.404
H9	1.363	-1.983	0.050
C10	0.759	-1.104	0.311
H11	-2.318	-0.173	-0.589
H12	-1.865	-0.347	1.097
C13	-1.453	-0.158	0.090
H14	-0.484	-1.295	-1.282
N15	-0.569	-1.261	-0.271

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0923	2.4279	2.1087	4.1648	4.0800	3.4820	4.0118	4.9362	3.8728	2.5140	2.6321	2.2299	3.7813	3.4716
C2	1.0923		2.1044	1.3366	3.2735	3.1351	2.4874	3.0352	3.8468	2.7919	2.1447	2.1424	1.5046	2.8492	2.4915
H3	2.4279	2.1044		1.0918	2.5021	2.6650	2.2331	3.7929	4.3634	3.4914	4.1599	4.0806	3.4824	4.0983	3.9276
C4	2.1087	1.3366	1.0918		2.1422	2.1460	1.5023	2.8670	3.4427	2.4964	3.2671	3.1483	2.4909	3.0874	2.8411
H5	4.1648	3.2735	2.5021	2.1422		1.7558	1.1005	2.4096	2.5941	2.1692	4.8143	4.2927	3.8470	3.7453	3.4260
H6	4.0800	3.1351	2.6650	2.1460	1.7558		1.1030	3.0629	2.4349	2.1766	4.2365	4.3751	3.5541	2.7377	2.9203
C7	3.4820	2.4874	2.2331	1.5023	1.1005	1.1030		2.1593	2.1773	1.5302	3.8289	3.5819	2.9447	2.7127	2.5010
H8	4.0118	3.0352	3.7929	2.8670	2.4096	3.0629	2.1593		1.7655	1.1000	3.6879	2.6369	2.6490	2.9183	2.0716
H9	4.9362	3.8468	4.3634	3.4427	2.5941	2.4349	2.1773	1.7655		1.0976	4.1508	3.7668	3.3555	2.3788	2.0874
C10	3.8728	2.7919	3.4914	2.4964	2.1692	2.1766	1.5302	1.1000	1.0976		3.3379	2.8416	2.4158	2.0297	1.4584
H11	2.5140	2.1447	4.1599	3.2671	4.8143	4.2365	3.8289	3.6879	4.1508	3.3379		1.7537	1.0992	2.2589	2.0836
H12	2.6321	2.1424	4.0806	3.1483	4.2927	4.3751	3.5819	2.6369	3.7668	2.8416	1.7537		1.1039	2.9094	2.0935
C13	2.2299	1.5046	3.4824	2.4909	3.8470	3.5541	2.9447	2.6490	3.3555	2.4158	1.0992	1.1039		2.0284	1.4583
H14	3.7813	2.8492	4.0983	3.0874	3.7453	2.7377	2.7127	2.9183	2.3788	2.0297	2.2589	2.9094	2.0284		1.0158
N15	3.4716	2.4915	3.9276	2.8411	3.4260	2.9203	2.5010	2.0716	2.0874	1.4584	2.0836	2.0935	1.4583	1.0158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.157	H1	C2	C13	117.462
C2	C4	H3	119.788	C2	C4	C7	122.258
C2	C13	H11	109.931	C2	C13	H12	109.473
C2	C13	N15	114.459	H3	C4	C7	117.949
C4	C2	C13	122.381	C4	C7	H5	109.812
C4	C7	H6	109.969	C4	C7	C10	110.810
H5	C7	H6	105.657	H5	C7	C10	110.018
H6	C7	C10	110.451	C7	C10	H8	109.267
C7	C10	H9	110.825	C7	C10	N15	113.593
H8	C10	H9	106.902	H8	C10	N15	107.304
H9	C10	N15	108.679	C10	N15	C13	111.842
C10	N15	H14	108.921	H11	C13	H12	105.501
H11	C13	N15	108.291	H12	C13	N15	108.796
C13	N15	H14	108.820

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

using model chemistry: mPW1PW91/aug-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	-0.495
2	C	0.430
3	H	-0.519
4	C	0.239
5	H	-0.133
6	H	-0.127
7	C	0.449
8	H	-0.257
9	H	-0.229
10	C	0.719
11	H	-0.158
12	H	-0.153
13	C	0.564
14	H	-0.020
15	N	-0.310

	x	y	z	Total
	0.522	0.693	-0.463	0.984
CHELPG
AIM
ESP

	x	y	z
x	11.755	0.038	-0.204
y	0.038	10.073	0.014
z	-0.204	0.014	8.211

<r²>	147.067
(<r²>)^1/2	12.127

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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