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	hartrees
Energy at 0K	-250.677385
Energy at 298.15K	-250.688768
Nuclear repulsion energy	240.461634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3394	0.02
2	A	3183	3045	35.40
3	A	3158	3022	10.29
4	A	3102	2967	40.49
5	A	3074	2941	27.14
6	A	3065	2932	56.99
7	A	3048	2916	22.51
8	A	3018	2888	35.88
9	A	3009	2879	46.30
10	A	1738	1663	2.04
11	A	1503	1438	6.77
12	A	1492	1428	3.77
13	A	1477	1413	10.14
14	A	1473	1409	3.10
15	A	1421	1360	0.69
16	A	1397	1337	4.30
17	A	1374	1315	4.38
18	A	1354	1295	0.59
19	A	1334	1276	0.16
20	A	1264	1210	4.70
21	A	1223	1170	14.53
22	A	1200	1148	4.96
23	A	1146	1096	15.40
24	A	1112	1064	2.71
25	A	1059	1013	4.77
26	A	1015	971	5.92
27	A	1009	966	0.17
28	A	982	940	4.29
29	A	929	888	7.64
30	A	905	866	11.23
31	A	865	828	7.63
32	A	814	779	94.98
33	A	760	727	36.97
34	A	656	628	26.28
35	A	529	506	1.18
36	A	485	464	0.44
37	A	402	384	1.04
38	A	292	279	7.98
39	A	167	160	1.94

Atom	x (Å)	y (Å)	z (Å)
H1	-1.441	2.069	0.142
C2	-0.795	1.199	0.060
H3	0.950	2.348	-0.096
C4	0.522	1.351	-0.053
H5	2.331	0.367	0.529
H6	1.863	0.077	-1.131
C7	1.462	0.182	-0.113
H8	0.629	-1.103	1.401
H9	1.354	-1.983	0.065
C10	0.753	-1.105	0.313
H11	-2.315	-0.167	-0.580
H12	-1.855	-0.342	1.095
C13	-1.449	-0.155	0.090
H14	-0.479	-1.278	-1.283
N15	-0.571	-1.259	-0.274

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0868	2.4182	2.0990	4.1555	4.0625	3.4719	3.9912	4.9230	3.8619	2.5073	2.6251	2.2247	3.7634	3.4648
C2	1.0868		2.0950	1.3305	3.2681	3.1212	2.4818	3.0207	3.8395	2.7868	2.1412	2.1374	1.5039	2.8356	2.4903
H3	2.4182	2.0950		1.0861	2.4947	2.6578	2.2265	3.7755	4.3532	3.4826	4.1494	4.0648	3.4722	4.0747	3.9188
C4	2.0990	1.3305	1.0861		2.1398	2.1405	1.5016	2.8545	3.4382	2.4934	3.2600	3.1361	2.4848	3.0703	2.8381
H5	4.1555	3.2681	2.4947	2.1398		1.7484	1.0959	2.4114	2.5867	2.1679	4.8054	4.2831	3.8408	3.7261	3.4218
H6	4.0625	3.1212	2.6578	2.1405	1.7484		1.0985	3.0539	2.4359	2.1711	4.2212	4.3541	3.5381	2.7104	2.9062
C7	3.4719	2.4818	2.2265	1.5016	1.0959	1.0985		2.1536	2.1747	1.5295	3.8215	3.5695	2.9380	2.6959	2.4973
H8	3.9912	3.0207	3.7755	2.8545	2.4114	3.0539	2.1536		1.7566	1.0953	3.6695	2.6168	2.6338	2.9095	2.0671
H9	4.9230	3.8395	4.3532	3.4382	2.5867	2.4359	2.1747	1.7566		1.0928	4.1439	3.7491	3.3468	2.3819	2.0848
C10	3.8619	2.7868	3.4826	2.4934	2.1679	2.1711	1.5295	1.0953	1.0928		3.3297	2.8282	2.4088	2.0239	1.4570
H11	2.5073	2.1412	4.1494	3.2600	4.8054	4.2212	3.8215	3.6695	4.1439	3.3297		1.7449	1.0945	2.2584	2.0794
H12	2.6251	2.1374	4.0648	3.1361	4.2831	4.3541	3.5695	2.6168	3.7491	2.8282	1.7449		1.0993	2.9031	2.0891
C13	2.2247	1.5039	3.4722	2.4848	3.8408	3.5381	2.9380	2.6338	3.3468	2.4088	1.0945	1.0993		2.0226	1.4569
H14	3.7634	2.8356	4.0747	3.0703	3.7261	2.7104	2.6959	2.9095	2.3819	2.0239	2.2584	2.9031	2.0226		1.0135
N15	3.4648	2.4903	3.9188	2.8381	3.4218	2.9062	2.4973	2.0671	2.0848	1.4570	2.0794	2.0891	1.4569	1.0135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.192	H1	C2	C13	117.443
C2	C4	H3	119.871	C2	C4	C7	122.289
C2	C13	H11	109.982	C2	C13	H12	109.400
C2	C13	N15	114.506	H3	C4	C7	117.837
C4	C2	C13	122.364	C4	C7	H5	109.948
C4	C7	H6	109.856	C4	C7	C10	110.696
H5	C7	H6	105.647	H5	C7	C10	110.241
H6	C7	C10	110.336	C7	C10	H8	109.154
C7	C10	H9	110.967	C7	C10	N15	113.460
H8	C10	H9	106.803	H8	C10	N15	107.324
H9	C10	N15	108.859	C10	N15	C13	111.514
C10	N15	H14	108.681	H11	C13	H12	105.378
H11	C13	N15	108.345	H12	C13	N15	108.825
C13	N15	H14	108.590

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	H	0.103
2	C	-0.173
3	H	0.107
4	C	-0.123
5	H	0.129
6	H	0.128
7	C	-0.242
8	H	0.136
9	H	0.129
10	C	-0.162
11	H	0.130
12	H	0.141
13	C	-0.096
14	H	0.191
15	N	-0.397

	x	y	z	Total
	0.489	0.695	-0.489	0.980
CHELPG
AIM
ESP

	x	y	z
x	10.823	-0.084	-0.242
y	-0.084	8.689	0.042
z	-0.242	0.042	6.923

<r²>	146.236
(<r²>)^1/2	12.093

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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