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	hartrees
Energy at 0K	-250.506054
Energy at 298.15K	-250.517255
HF Energy	-250.506054
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3388	3322	3.90
2	A	3112	3051	56.85
3	A	3087	3026	16.55
4	A	3038	2978	48.60
5	A	3001	2942	38.21
6	A	2994	2935	82.21
7	A	2979	2921	18.97
8	A	2941	2884	76.95
9	A	2941	2883	27.66
10	A	1692	1659	2.78
11	A	1489	1460	3.07
12	A	1485	1456	2.24
13	A	1474	1445	5.66
14	A	1470	1441	0.54
15	A	1402	1375	1.32
16	A	1375	1349	8.29
17	A	1356	1329	4.14
18	A	1337	1311	0.89
19	A	1315	1289	0.82
20	A	1246	1222	4.71
21	A	1194	1171	7.00
22	A	1185	1161	4.03
23	A	1100	1078	7.32
24	A	1094	1073	20.62
25	A	1030	1010	2.26
26	A	995	976	9.90
27	A	969	950	3.80
28	A	961	942	0.11
29	A	899	881	5.89
30	A	880	862	2.53
31	A	852	835	40.18
32	A	798	782	72.32
33	A	749	734	18.41
34	A	632	619	21.51
35	A	517	507	1.01
36	A	478	469	0.44
37	A	389	381	1.27
38	A	292	286	7.27
39	A	156	153	1.70

Atom	x (Å)	y (Å)	z (Å)
H1	-1.430	2.101	0.140
C2	-0.787	1.219	0.059
H3	0.992	2.352	-0.098
C4	0.544	1.356	-0.054
H5	2.352	0.338	0.537
H6	1.881	0.052	-1.134
C7	1.475	0.166	-0.111
H8	0.611	-1.120	1.409
H9	1.339	-2.013	0.061
C10	0.743	-1.123	0.315
H11	-2.338	-0.145	-0.573
H12	-1.856	-0.328	1.110
C13	-1.460	-0.137	0.094
H14	-0.482	-1.246	-1.299
N15	-0.594	-1.267	-0.282

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0942	2.4466	2.1190	4.1907	4.0970	3.4991	4.0186	4.9590	3.8917	2.5252	2.6493	2.2386	3.7639	3.4956
C2	1.0942		2.1152	1.3430	3.2946	3.1472	2.5007	3.0413	3.8682	2.8094	2.1601	2.1541	1.5147	2.8304	2.5168
H3	2.4466	2.1152		1.0936	2.5114	2.6753	2.2390	3.8046	4.3818	3.5086	4.1897	4.0931	3.5000	4.0699	3.9563
C4	2.1190	1.3430	1.0936		2.1565	2.1573	1.5114	2.8767	3.4628	2.5139	3.2908	3.1544	2.5039	3.0612	2.8683
H5	4.1907	3.2946	2.5114	2.1565		1.7599	1.1040	2.4327	2.6041	2.1843	4.8436	4.2985	3.8671	3.7302	3.4535
H6	4.0970	3.1472	2.6753	2.1573	1.7599		1.1066	3.0752	2.4467	2.1854	4.2611	4.3758	3.5652	2.7014	2.9317
C7	3.4991	2.5007	2.2390	1.5114	1.1040	1.1066		2.1710	2.1900	1.5424	3.8535	3.5821	2.9581	2.6900	2.5229
H8	4.0186	3.0413	3.8046	2.8767	2.4327	3.0752	2.1710		1.7731	1.1020	3.6847	2.6085	2.6432	2.9237	2.0815
H9	4.9590	3.8682	4.3818	3.4628	2.6041	2.4467	2.1900	1.7731		1.1003	4.1725	3.7612	3.3695	2.3992	2.0998
C10	3.8917	2.8094	3.5086	2.5139	2.1843	2.1854	1.5424	1.1020	1.1003		3.3528	2.8323	2.4243	2.0310	1.4718
H11	2.5252	2.1601	4.1897	3.2908	4.8436	4.2611	3.8535	3.6847	4.1725	3.3528		1.7598	1.1024	2.2765	2.0942
H12	2.6493	2.1541	4.0931	3.1544	4.2985	4.3758	3.5821	2.6085	3.7612	2.8323	1.7598		1.1067	2.9212	2.1003
C13	2.2386	1.5147	3.5000	2.5039	3.8671	3.5652	2.9581	2.6432	3.3695	2.4243	1.1024	1.1067		2.0313	1.4725
H14	3.7639	2.8304	4.0699	3.0612	3.7302	2.7014	2.6900	2.9237	2.3992	2.0310	2.2765	2.9212	2.0313		1.0241
N15	3.4956	2.5168	3.9563	2.8683	3.4535	2.9317	2.5229	2.0815	2.0998	1.4718	2.0942	2.1003	1.4725	1.0241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.328	H1	C2	C13	117.411
C2	C4	H3	120.003	C2	C4	C7	122.230
C2	C13	H11	110.218	C2	C13	H12	109.461
C2	C13	N15	114.787	H3	C4	C7	117.764
C4	C2	C13	122.256	C4	C7	H5	110.169
C4	C7	H6	109.960	C4	C7	C10	110.796
H5	C7	H6	105.512	H5	C7	C10	110.307
H6	C7	C10	109.970	C7	C10	H8	109.132
C7	C10	H9	110.988	C7	C10	N15	113.561
H8	C10	H9	107.079	H8	C10	N15	106.967
H9	C10	N15	108.837	C10	N15	C13	111.077
C10	N15	H14	107.806	H11	C13	H12	105.571
H11	C13	N15	108.166	H12	C13	N15	108.217
C13	N15	H14	107.765

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

using model chemistry: B97D3/6-31G*

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	0.124
2	C	-0.124
3	H	0.126
4	C	-0.106
5	H	0.144
6	H	0.144
7	C	-0.319
8	H	0.151
9	H	0.143
10	C	-0.166
11	H	0.149
12	H	0.157
13	C	-0.197
14	H	0.291
15	N	-0.518

	x	y	z	Total
	0.513	0.783	-0.483	1.054
CHELPG
AIM
ESP

	x	y	z
x	10.511	-0.170	-0.230
y	-0.170	8.402	0.083
z	-0.230	0.083	6.461

<r²>	147.979
(<r²>)^1/2	12.165

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

using model chemistry: B97D3/6-31G*

States and conformations

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