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	hartrees
Energy at 0K	-250.601644
Energy at 298.15K	-250.612971
Nuclear repulsion energy	240.014309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3393	0.01
2	A	3175	3053	37.47
3	A	3150	3028	9.59
4	A	3088	2969	36.45
5	A	3056	2938	28.22
6	A	3052	2934	48.60
7	A	3033	2915	23.21
8	A	3005	2889	36.09
9	A	2990	2874	44.30
10	A	1732	1665	1.72
11	A	1494	1436	6.58
12	A	1482	1425	2.01
13	A	1468	1411	6.69
14	A	1464	1407	1.15
15	A	1412	1358	0.44
16	A	1389	1335	6.44
17	A	1365	1312	4.58
18	A	1345	1293	0.72
19	A	1326	1275	0.32
20	A	1256	1207	4.50
21	A	1215	1168	14.04
22	A	1192	1146	4.41
23	A	1137	1093	14.73
24	A	1104	1062	2.68
25	A	1052	1012	4.13
26	A	1009	970	5.41
27	A	1003	965	0.44
28	A	980	942	2.91
29	A	922	887	5.75
30	A	900	865	7.93
31	A	862	829	10.14
32	A	806	775	87.31
33	A	757	728	27.70
34	A	653	628	19.31
35	A	523	503	1.13
36	A	482	464	0.42
37	A	398	383	0.80
38	A	287	276	7.10
39	A	164	158	1.81

Atom	x (Å)	y (Å)	z (Å)
H1	-1.430	2.081	0.145
C2	-0.786	1.207	0.060
H3	0.973	2.344	-0.093
C4	0.533	1.349	-0.053
H5	2.338	0.349	0.530
H6	1.872	0.065	-1.133
C7	1.466	0.172	-0.115
H8	0.629	-1.112	1.404
H9	1.343	-1.995	0.058
C10	0.746	-1.112	0.312
H11	-2.317	-0.149	-0.588
H12	-1.869	-0.325	1.092
C13	-1.452	-0.143	0.088
H14	-0.492	-1.283	-1.281
N15	-0.584	-1.259	-0.270

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0885	2.4297	2.1047	4.1650	4.0743	3.4783	4.0025	4.9307	3.8677	2.5095	2.6222	2.2249	3.7721	3.4707
C2	1.0885		2.1005	1.3321	3.2739	3.1294	2.4850	3.0311	3.8457	2.7913	2.1457	2.1411	1.5060	2.8437	2.4968
H3	2.4297	2.1005		1.0882	2.4959	2.6612	2.2268	3.7823	4.3576	3.4873	4.1579	4.0751	3.4789	4.0879	3.9291
C4	2.1047	1.3321	1.0882		2.1443	2.1463	1.5032	2.8625	3.4433	2.4978	3.2644	3.1444	2.4881	3.0801	2.8460
H5	4.1650	3.2739	2.4959	2.1443		1.7496	1.0984	2.4130	2.5903	2.1721	4.8132	4.2978	3.8477	3.7348	3.4295
H6	4.0743	3.1294	2.6612	2.1463	1.7496		1.1010	3.0601	2.4377	2.1770	4.2292	4.3698	3.5470	2.7247	2.9197
C7	3.4783	2.4850	2.2268	1.5032	1.0984	1.1010		2.1582	2.1782	1.5333	3.8261	3.5816	2.9424	2.7039	2.5049
H8	4.0025	3.0311	3.7823	2.8625	2.4130	3.0601	2.1582		1.7607	1.0981	3.6839	2.6375	2.6460	2.9141	2.0719
H9	4.9307	3.8457	4.3576	3.4433	2.5903	2.4377	2.1782	1.7607		1.0956	4.1495	3.7651	3.3531	2.3803	2.0880
C10	3.8677	2.7913	3.4873	2.4978	2.1721	2.1770	1.5333	1.0981	1.0956		3.3344	2.8403	2.4128	2.0244	1.4587
H11	2.5095	2.1457	4.1579	3.2644	4.8132	4.2292	3.8261	3.6839	4.1495	3.3344		1.7478	1.0975	2.2574	2.0827
H12	2.6222	2.1411	4.0751	3.1444	4.2978	4.3698	3.5816	2.6375	3.7651	2.8403	1.7478		1.1025	2.9064	2.0934
C13	2.2249	1.5060	3.4789	2.4881	3.8477	3.5470	2.9424	2.6460	3.3531	2.4128	1.0975	1.1025		2.0236	1.4590
H14	3.7721	2.8437	4.0879	3.0801	3.7348	2.7247	2.7039	2.9141	2.3803	2.0244	2.2574	2.9064	2.0236		1.0152
N15	3.4707	2.4968	3.9291	2.8460	3.4295	2.9197	2.5049	2.0719	2.0880	1.4587	2.0827	2.0934	1.4590	1.0152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.463	H1	C2	C13	117.165
C2	C4	H3	120.091	C2	C4	C7	122.317
C2	C13	H11	110.012	C2	C13	H12	109.354
C2	C13	N15	114.717	H3	C4	C7	117.588
C4	C2	C13	122.370	C4	C7	H5	110.047
C4	C7	H6	110.046	C4	C7	C10	110.688
H5	C7	H6	105.401	H5	C7	C10	110.148
H6	C7	C10	110.385	C7	C10	H8	109.081
C7	C10	H9	110.799	C7	C10	N15	113.672
H8	C10	H9	106.757	H8	C10	N15	107.421
H9	C10	N15	108.829	C10	N15	C13	111.576
C10	N15	H14	108.501	H11	C13	H12	105.207
H11	C13	N15	108.285	H12	C13	N15	108.829
C13	N15	H14	108.415

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.111
2	C	-0.089
3	H	0.112
4	C	-0.085
5	H	0.128
6	H	0.127
7	C	-0.300
8	H	0.133
9	H	0.124
10	C	-0.200
11	H	0.132
12	H	0.137
13	C	-0.240
14	H	0.237
15	N	-0.329

	x	y	z	Total
	0.456	0.657	-0.502	0.944
CHELPG
AIM
ESP

	x	y	z
x	10.545	-0.108	-0.211
y	-0.108	8.546	0.058
z	-0.211	0.058	6.663

<r²>	146.384
(<r²>)^1/2	12.099

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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