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	hartrees
Energy at 0K	-248.163880
Energy at 298.15K	-248.175231
HF Energy	-247.610655
Nuclear repulsion energy	236.785399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3405	3240	2.15
2	A	3194	3039	31.15
3	A	3167	3013	7.64
4	A	3145	2991	28.48
5	A	3118	2966	18.34
6	A	3108	2957	28.63
7	A	3089	2939	26.22
8	A	3074	2924	33.40
9	A	3065	2915	19.33
10	A	1691	1608	0.81
11	A	1578	1501	1.93
12	A	1576	1499	5.07
13	A	1568	1492	1.82
14	A	1527	1452	2.89
15	A	1464	1393	0.27
16	A	1425	1355	0.40
17	A	1407	1338	3.72
18	A	1390	1322	1.40
19	A	1358	1292	0.97
20	A	1305	1241	3.65
21	A	1265	1204	4.92
22	A	1247	1186	2.68
23	A	1156	1100	7.48
24	A	1086	1033	16.47
25	A	1056	1005	2.59
26	A	1025	975	4.56
27	A	1010	961	0.20
28	A	1002	953	12.19
29	A	902	858	16.18
30	A	887	844	5.39
31	A	847	806	23.59
32	A	778	740	11.73
33	A	754	717	104.13
34	A	668	636	25.33
35	A	529	504	1.65
36	A	483	460	0.73
37	A	401	381	1.95
38	A	297	283	8.85
39	A	162	154	1.27

Atom	x (Å)	y (Å)	z (Å)
H1	-1.507	2.053	0.134
C2	-0.836	1.199	0.056
H3	0.903	2.388	-0.105
C4	0.491	1.382	-0.055
H5	2.344	0.433	0.529
H6	1.865	0.108	-1.143
C7	1.483	0.220	-0.118
H8	0.639	-1.076	1.416
H9	1.428	-1.966	0.095
C10	0.799	-1.101	0.333
H11	-2.349	-0.228	-0.555
H12	-1.822	-0.403	1.126
C13	-1.475	-0.190	0.107
H14	-0.438	-1.282	-1.324
N15	-0.547	-1.299	-0.301

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0889	2.4449	2.1167	4.1970	4.0968	3.5160	4.0052	4.9772	3.9127	2.5269	2.6675	2.2435	3.7937	3.5138
C2	1.0889		2.1129	1.3446	3.3055	3.1500	2.5230	3.0337	3.8921	2.8361	2.1672	2.1642	1.5298	2.8668	2.5398
H3	2.4449	2.1129		1.0885	2.5108	2.6837	2.2443	3.7925	4.3908	3.5183	4.1976	4.0902	3.5137	4.0932	3.9667
C4	2.1167	1.3446	1.0885		2.1622	2.1663	1.5284	2.8681	3.4800	2.5319	3.3026	3.1514	2.5225	3.0935	2.8852
H5	4.1970	3.3055	2.5108	2.1622		1.7693	1.0979	2.4431	2.6044	2.1856	4.8616	4.2908	3.8924	3.7565	3.4706
H6	4.0968	3.1500	2.6837	2.1663	1.7693		1.0997	3.0745	2.4549	2.1849	4.2677	4.3591	3.5783	2.6956	2.9161
C7	3.5160	2.5230	2.2443	1.5284	1.0979	1.0997		2.1782	2.1977	1.5543	3.8823	3.5856	2.9944	2.7202	2.5418
H8	4.0052	3.0337	3.7925	2.8681	2.4431	3.0745	2.1782		1.7779	1.0958	3.6787	2.5680	2.6399	2.9513	2.0992
H9	4.9772	3.8921	4.3908	3.4800	2.6044	2.4549	2.1977	1.7779		1.0955	4.2082	3.7510	3.4033	2.4416	2.1219
C10	3.9127	2.8361	3.5183	2.5319	2.1856	2.1849	1.5543	1.0958	1.0955		3.3856	2.8266	2.4605	2.0752	1.5012
H11	2.5269	2.1672	4.1976	3.3026	4.8616	4.2677	3.8823	3.6787	4.2082	3.3856		1.7704	1.0967	2.3142	2.1114
H12	2.6675	2.1642	4.0902	3.1514	4.2908	4.3591	3.5856	2.5680	3.7510	2.8266	1.7704		1.0978	2.9483	2.1134
C13	2.2435	1.5298	3.5137	2.5225	3.8924	3.5783	2.9944	2.6399	3.4033	2.4605	1.0967	1.0978		2.0773	1.5024
H14	3.7937	2.8668	4.0932	3.0935	3.7565	2.6956	2.7202	2.9513	2.4416	2.0752	2.3142	2.9483	2.0773		1.0284
N15	3.5138	2.5398	3.9667	2.8852	3.4706	2.9161	2.5418	2.0992	2.1219	1.5012	2.1114	2.1134	1.5024	1.0284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.510	H1	C2	C13	116.906
C2	C4	H3	120.178	C2	C4	C7	122.719
C2	C13	H11	110.114	C2	C13	H12	109.816
C2	C13	N15	113.779	H3	C4	C7	117.104
C4	C2	C13	122.572	C4	C7	H5	109.740
C4	C7	H6	109.953	C4	C7	C10	110.431
H5	C7	H6	107.235	H5	C7	C10	109.791
H6	C7	C10	109.633	C7	C10	H8	109.336
C7	C10	H9	110.887	C7	C10	N15	112.573
H8	C10	H9	108.460	H8	C10	N15	106.827
H9	C10	N15	108.601	C10	N15	C13	110.009
C10	N15	H14	108.806	H11	C13	H12	107.557
H11	C13	N15	107.631	H12	C13	N15	107.724
C13	N15	H14	108.885

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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