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	hartrees
Energy at 0K	-249.966788
Energy at 298.15K	-249.978253
HF Energy	-249.020436
Nuclear repulsion energy	239.951854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3366	0.27
2	A	3266	3043	35.17
3	A	3243	3021	9.67
4	A	3187	2969	38.68
5	A	3165	2949	24.10
6	A	3151	2936	42.08
7	A	3127	2913	25.92
8	A	3105	2893	42.35
9	A	3101	2889	31.34
10	A	1764	1644	2.89
11	A	1549	1443	2.32
12	A	1540	1435	1.78
13	A	1539	1434	6.41
14	A	1529	1424	9.83
15	A	1463	1363	0.30
16	A	1442	1343	10.27
17	A	1418	1321	3.86
18	A	1396	1300	0.05
19	A	1365	1271	0.75
20	A	1294	1205	3.93
21	A	1253	1167	13.27
22	A	1225	1141	6.74
23	A	1173	1093	14.41
24	A	1140	1062	2.82
25	A	1084	1009	4.00
26	A	1038	967	6.72
27	A	1011	942	5.13
28	A	1005	936	1.70
29	A	945	880	8.02
30	A	922	859	7.69
31	A	882	822	15.46
32	A	832	775	90.20
33	A	776	723	39.68
34	A	666	621	26.51
35	A	534	498	1.11
36	A	494	460	0.63
37	A	405	377	1.60
38	A	300	279	8.82
39	A	175	163	1.73

Atom	x (Å)	y (Å)	z (Å)
H1	-1.460	2.060	0.134
C2	-0.808	1.199	0.057
H3	0.942	2.354	-0.098
C4	0.517	1.359	-0.052
H5	2.331	0.376	0.528
H6	1.860	0.082	-1.130
C7	1.469	0.189	-0.114
H8	0.638	-1.102	1.401
H9	1.366	-1.974	0.063
C10	0.763	-1.102	0.316
H11	-2.319	-0.187	-0.573
H12	-1.845	-0.358	1.100
C13	-1.457	-0.166	0.095
H14	-0.477	-1.298	-1.287
N15	-0.563	-1.261	-0.278

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0832	2.4313	2.1064	4.1674	4.0662	3.4846	4.0008	4.9256	3.8702	2.5076	2.6326	2.2266	3.7767	3.4646
C2	1.0832		2.1029	1.3396	3.2794	3.1265	2.4966	3.0313	3.8455	2.7983	2.1449	2.1418	1.5118	2.8549	2.4942
H3	2.4313	2.1029		1.0827	2.4968	2.6593	2.2285	3.7792	4.3513	3.4855	4.1616	4.0694	3.4851	4.0950	3.9197
C4	2.1064	1.3396	1.0827		2.1432	2.1440	1.5096	2.8605	3.4409	2.5009	3.2723	3.1398	2.4996	3.0947	2.8429
H5	4.1674	3.2794	2.4968	2.1432		1.7494	1.0919	2.4114	2.5828	2.1655	4.8119	4.2790	3.8518	3.7400	3.4216
H6	4.0662	3.1265	2.6593	2.1440	1.7494		1.0940	3.0498	2.4274	2.1670	4.2242	4.3468	3.5449	2.7187	2.8978
C7	3.4846	2.4966	2.2285	1.5096	1.0919	1.0940		2.1568	2.1720	1.5327	3.8337	3.5715	2.9550	2.7154	2.5011
H8	4.0008	3.0313	3.7792	2.8605	2.4114	3.0498	2.1568		1.7549	1.0920	3.6705	2.6093	2.6401	2.9164	2.0704
H9	4.9256	3.8455	4.3513	3.4409	2.5828	2.4274	2.1720	1.7549		1.0891	4.1436	3.7409	3.3522	2.3820	2.0842
C10	3.8702	2.7983	3.4855	2.5009	2.1655	2.1670	1.5327	1.0920	1.0891		3.3356	2.8236	2.4201	2.0364	1.4620
H11	2.5076	2.1449	4.1616	3.2723	4.8119	4.2242	3.8337	3.6705	4.1436	3.3356		1.7469	1.0902	2.2661	2.0789
H12	2.6326	2.1418	4.0694	3.1398	4.2790	4.3468	3.5715	2.6093	3.7409	2.8236	1.7469		1.0942	2.9072	2.0878
C13	2.2266	1.5118	3.4851	2.4996	3.8518	3.5449	2.9550	2.6401	3.3522	2.4201	1.0902	1.0942		2.0376	1.4621
H14	3.7767	2.8549	4.0950	3.0947	3.7400	2.7187	2.7154	2.9164	2.3820	2.0364	2.2661	2.9072	2.0376		1.0127
N15	3.4646	2.4942	3.9197	2.8429	3.4216	2.8978	2.5011	2.0704	2.0842	1.4620	2.0789	2.0878	1.4621	1.0127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.406	H1	C2	C13	117.233
C2	C4	H3	120.110	C2	C4	C7	122.274
C2	C13	H11	109.980	C2	C13	H12	109.498
C2	C13	N15	113.994	H3	C4	C7	117.616
C4	C2	C13	122.357	C4	C7	H5	109.905
C4	C7	H6	109.840	C4	C7	C10	110.575
H5	C7	H6	106.319	H5	C7	C10	110.060
H6	C7	C10	110.053	C7	C10	H8	109.368
C7	C10	H9	110.739	C7	C10	N15	113.244
H8	C10	H9	107.141	H8	C10	N15	107.434
H9	C10	N15	108.683	C10	N15	C13	111.712
C10	N15	H14	109.407	H11	C13	H12	106.207
H11	C13	N15	108.198	H12	C13	N15	108.662
C13	N15	H14	109.503

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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