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	hartrees
Energy at 0K	-249.300324
Energy at 298.15K	-249.311641
Nuclear repulsion energy	237.787170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3393	3274	2.79
2	A	3176	3064	35.18
3	A	3149	3039	7.85
4	A	3107	2997	30.81
5	A	3071	2963	20.68
6	A	3066	2959	57.40
7	A	3051	2944	13.51
8	A	3019	2913	48.73
9	A	3017	2911	16.72
10	A	1722	1662	1.17
11	A	1542	1488	4.43
12	A	1536	1482	3.59
13	A	1529	1475	5.50
14	A	1515	1461	2.38
15	A	1446	1395	0.34
16	A	1406	1357	0.36
17	A	1388	1339	2.62
18	A	1375	1327	2.35
19	A	1342	1295	0.37
20	A	1289	1244	3.40
21	A	1248	1204	5.48
22	A	1234	1190	2.26
23	A	1129	1090	4.39
24	A	1090	1052	20.48
25	A	1041	1004	1.32
26	A	1019	983	0.10
27	A	1009	973	4.91
28	A	980	946	6.16
29	A	893	861	2.17
30	A	882	851	6.08
31	A	843	814	21.17
32	A	772	745	9.63
33	A	727	701	135.00
34	A	657	634	32.35
35	A	529	510	2.09
36	A	484	467	1.00
37	A	397	383	1.47
38	A	296	286	9.63
39	A	160	155	1.79

Atom	x (Å)	y (Å)	z (Å)
H1	-1.523	2.032	0.134
C2	-0.843	1.187	0.056
H3	0.876	2.389	-0.100
C4	0.473	1.381	-0.056
H5	2.331	0.459	0.532
H6	1.865	0.139	-1.139
C7	1.472	0.237	-0.116
H8	0.673	-1.087	1.410
H9	1.443	-1.947	0.064
C10	0.809	-1.094	0.323
H11	-2.335	-0.247	-0.564
H12	-1.830	-0.403	1.118
C13	-1.464	-0.201	0.101
H14	-0.447	-1.330	-1.309
N15	-0.534	-1.296	-0.285

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0875	2.4364	2.1078	4.1811	4.0841	3.5004	4.0222	4.9635	3.9040	2.5180	2.6446	2.2334	3.8130	3.4968
C2	1.0875		2.1032	1.3343	3.2904	3.1394	2.5078	3.0502	3.8793	2.8284	2.1603	2.1526	1.5210	2.8897	2.5249
H3	2.4364	2.1032		1.0871	2.4985	2.6684	2.2333	3.7960	4.3767	3.5092	4.1802	4.0752	3.4963	4.1279	3.9498
C4	2.1078	1.3343	1.0871		2.1559	2.1568	1.5198	2.8778	3.4687	2.5256	3.2848	3.1411	2.5054	3.1240	2.8686
H5	4.1811	3.2904	2.4985	2.1559		1.7647	1.0983	2.4311	2.6072	2.1840	4.8443	4.2895	3.8758	3.7818	3.4571
H6	4.0841	3.1394	2.6684	2.1568	1.7647		1.1009	3.0702	2.4453	2.1848	4.2565	4.3641	3.5689	2.7440	2.9227
C7	3.5004	2.5078	2.2333	1.5198	1.0983	1.1009		2.1728	2.1920	1.5501	3.8637	3.5830	2.9766	2.7495	2.5301
H8	4.0222	3.0502	3.7960	2.8778	2.4311	3.0702	2.1728		1.7737	1.0959	3.6946	2.6111	2.6583	2.9503	2.0913
H9	4.9635	3.8793	4.3767	3.4687	2.6072	2.4453	2.1920	1.7737		1.0946	4.1904	3.7697	3.3921	2.4161	2.1106
C10	3.9040	2.8284	3.5092	2.5256	2.1840	2.1848	1.5501	1.0959	1.0946		3.3745	2.8415	2.4523	2.0722	1.4877
H11	2.5180	2.1603	4.1802	3.2848	4.8443	4.2565	3.8637	3.6946	4.1904	3.3745		1.7634	1.0967	2.3003	2.1029
H12	2.6446	2.1526	4.0752	3.1411	4.2895	4.3641	3.5830	2.6111	3.7697	2.8415	1.7634		1.0998	2.9430	2.1088
C13	2.2334	1.5210	3.4963	2.5054	3.8758	3.5689	2.9766	2.6583	3.3921	2.4523	1.0967	1.0998		2.0731	1.4882
H14	3.8130	2.8897	4.1279	3.1240	3.7818	2.7440	2.7495	2.9503	2.4161	2.0722	2.3003	2.9430	2.0731		1.0277
N15	3.4968	2.5249	3.9498	2.8686	3.4571	2.9227	2.5301	2.0913	2.1106	1.4877	2.1029	2.1088	1.4882	1.0277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.647	H1	C2	C13	116.808
C2	C4	H3	120.243	C2	C4	C7	122.833
C2	C13	H11	110.172	C2	C13	H12	109.394
C2	C13	N15	114.078	H3	C4	C7	116.922
C4	C2	C13	122.539	C4	C7	H5	109.813
C4	C7	H6	109.737	C4	C7	C10	110.711
H5	C7	H6	106.722	H5	C7	C10	109.934
H6	C7	C10	109.841	C7	C10	H8	109.200
C7	C10	H9	110.777	C7	C10	N15	112.776
H8	C10	H9	108.133	H8	C10	N15	107.108
H9	C10	N15	108.681	C10	N15	C13	110.990
C10	N15	H14	109.582	H11	C13	H12	106.798
H11	C13	N15	107.922	H12	C13	N15	108.204
C13	N15	H14	109.613

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

using model chemistry: B3LYP/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	ESP
1	H	0.176	0.117
2	C	-0.187	-0.260
3	H	0.179	0.119
4	C	-0.150	-0.166
5	H	0.194	0.012
6	H	0.195	0.045
7	C	-0.443	0.002
8	H	0.206	0.086
9	H	0.196	0.041
10	C	-0.227	0.091
11	H	0.202	0.034
12	H	0.214	0.055
13	C	-0.271	0.238
14	H	0.264	0.390
15	N	-0.546	-0.803

	x	y	z	Total
	0.496	0.860	-0.513	1.118
CHELPG
AIM
ESP	0.475	0.808	-0.518	1.071

	x	y	z
x	9.770	-0.097	-0.226
y	-0.097	7.536	0.127
z	-0.226	0.127	5.847

<r²>	148.950
(<r²>)^1/2	12.205

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

using model chemistry: B3LYP/3-21G

States and conformations

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