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	hartrees
Energy at 0K	-250.002993
Energy at 298.15K	-250.014400
HF Energy	-249.043863
Nuclear repulsion energy	240.062378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3352	0.16
2	A	3201	3032	34.69
3	A	3178	3010	8.57
4	A	3142	2976	33.94
5	A	3117	2952	23.57
6	A	3105	2941	35.52
7	A	3082	2919	30.45
8	A	3058	2896	45.07
9	A	3053	2892	27.39
10	A	1710	1620	1.02
11	A	1530	1450	5.92
12	A	1523	1442	2.86
13	A	1517	1437	11.02
14	A	1510	1430	5.99
15	A	1432	1356	1.04
16	A	1410	1335	4.22
17	A	1395	1321	4.55
18	A	1373	1300	0.54
19	A	1353	1281	0.42
20	A	1285	1217	6.30
21	A	1233	1168	13.28
22	A	1219	1154	3.97
23	A	1153	1092	15.08
24	A	1130	1071	6.16
25	A	1074	1017	3.76
26	A	1029	974	9.68
27	A	996	943	4.44
28	A	970	919	0.08
29	A	937	887	10.32
30	A	915	867	12.05
31	A	878	831	22.61
32	A	840	796	89.19
33	A	766	726	27.68
34	A	653	619	28.06
35	A	527	499	1.07
36	A	484	459	0.44
37	A	406	385	2.18
38	A	298	283	8.22
39	A	171	161	1.32

Atom	x (Å)	y (Å)	z (Å)
H1	-1.402	2.102	0.146
C2	-0.776	1.214	0.062
H3	0.999	2.336	-0.099
C4	0.555	1.343	-0.054
H5	2.348	0.314	0.518
H6	1.851	0.018	-1.138
C7	1.469	0.148	-0.115
H8	0.568	-1.081	1.411
H9	1.311	-2.012	0.112
C10	0.725	-1.114	0.327
H11	-2.328	-0.130	-0.566
H12	-1.839	-0.331	1.104
C13	-1.454	-0.133	0.094
H14	-0.470	-1.218	-1.304
N15	-0.592	-1.249	-0.295

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0893	2.4248	2.1083	4.1715	4.0707	3.4825	3.9511	4.9281	3.8594	2.5192	2.6501	2.2358	3.7402	3.4756
C2	1.0893		2.1056	1.3420	3.2834	3.1258	2.4915	2.9825	3.8429	2.7825	2.1474	2.1450	1.5085	2.8060	2.4961
H3	2.4248	2.1056		1.0885	2.5078	2.6783	2.2378	3.7601	4.3639	3.4861	4.1673	4.0753	3.4852	4.0292	3.9269
C4	2.1083	1.3420	1.0885		2.1455	2.1468	1.5058	2.8321	3.4431	2.4916	3.2776	3.1416	2.4968	3.0280	2.8448
H5	4.1715	3.2834	2.5078	2.1455		1.7538	1.0968	2.4316	2.5790	2.1701	4.8210	4.2770	3.8519	3.6890	3.4282
H6	4.0707	3.1258	2.6783	2.1468	1.7538		1.0989	3.0579	2.4444	2.1668	4.2206	4.3313	3.5301	2.6350	2.8785
C7	3.4825	2.4915	2.2378	1.5058	1.0968	1.0989		2.1566	2.1774	1.5296	3.8334	3.5574	2.9434	2.6523	2.4962
H8	3.9511	2.9825	3.7601	2.8321	2.4316	3.0579	2.1566		1.7629	1.0957	3.6334	2.5401	2.5928	2.9098	2.0706
H9	4.9281	3.8429	4.3639	3.4431	2.5790	2.4444	2.1774	1.7629		1.0942	4.1526	3.7060	3.3431	2.4097	2.0905
C10	3.8594	2.7825	3.4861	2.4916	2.1701	2.1668	1.5296	1.0957	1.0942		3.3296	2.7910	2.4007	2.0246	1.4633
H11	2.5192	2.1474	4.1673	3.2776	4.8210	4.2206	3.8334	3.6334	4.1526	3.3296		1.7513	1.0954	2.2757	2.0829
H12	2.6501	2.1450	4.0753	3.1416	4.2770	4.3313	3.5574	2.5401	3.7060	2.7910	1.7513		1.0985	2.9078	2.0869
C13	2.2358	1.5085	3.4852	2.4968	3.8519	3.5301	2.9434	2.5928	3.3431	2.4007	1.0954	1.0985		2.0243	1.4629
H14	3.7402	2.8060	4.0292	3.0280	3.6890	2.6350	2.6523	2.9098	2.4097	2.0246	2.2757	2.9078	2.0243		1.0161
N15	3.4756	2.4961	3.9269	2.8448	3.4282	2.8785	2.4962	2.0706	2.0905	1.4633	2.0829	2.0869	1.4629	1.0161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.910	H1	C2	C13	117.884
C2	C4	H3	119.708	C2	C4	C7	121.966
C2	C13	H11	110.102	C2	C13	H12	109.732
C2	C13	N15	114.284	H3	C4	C7	118.325
C4	C2	C13	122.204	C4	C7	H5	110.055
C4	C7	H6	110.038	C4	C7	C10	110.335
H5	C7	H6	106.020	H5	C7	C10	110.347
H6	C7	C10	109.961	C7	C10	H8	109.354
C7	C10	H9	111.079	C7	C10	N15	113.011
H8	C10	H9	107.223	H8	C10	N15	107.148
H9	C10	N15	108.791	C10	N15	C13	110.254
C10	N15	H14	108.129	H11	C13	H12	105.925
H11	C13	N15	108.155	H12	C13	N15	108.289
C13	N15	H14	108.133

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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