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	hartrees
Energy at 0K	-249.281692
Energy at 298.15K	-249.292901
Nuclear repulsion energy	240.915914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3343	0.20
2	A	3110	3052	29.25
3	A	3088	3030	5.86
4	A	3030	2973	28.67
5	A	2997	2941	19.17
6	A	2990	2934	38.30
7	A	2971	2915	22.45
8	A	2940	2885	28.55
9	A	2920	2865	37.76
10	A	1717	1685	1.57
11	A	1451	1424	8.53
12	A	1439	1412	4.79
13	A	1427	1401	16.30
14	A	1423	1396	2.01
15	A	1385	1359	0.94
16	A	1356	1331	3.53
17	A	1334	1309	4.70
18	A	1310	1285	0.48
19	A	1294	1270	0.19
20	A	1226	1203	7.76
21	A	1210	1187	17.13
22	A	1158	1137	4.50
23	A	1125	1104	6.40
24	A	1079	1058	3.02
25	A	1048	1028	5.53
26	A	994	976	3.55
27	A	957	939	0.20
28	A	953	935	2.21
29	A	926	909	6.22
30	A	902	885	13.75
31	A	862	846	0.14
32	A	795	780	112.39
33	A	737	723	36.72
34	A	627	615	25.00
35	A	517	508	1.56
36	A	473	464	0.44
37	A	396	388	1.53
38	A	292	286	9.18
39	A	166	163	2.51

Atom	x (Å)	y (Å)	z (Å)
H1	-1.408	2.097	0.157
C2	-0.772	1.207	0.063
H3	1.007	2.332	-0.097
C4	0.554	1.333	-0.057
H5	2.348	0.315	0.527
H6	1.865	0.023	-1.141
C7	1.459	0.149	-0.114
H8	0.574	-1.080	1.418
H9	1.314	-2.014	0.101
C10	0.720	-1.108	0.319
H11	-2.324	-0.128	-0.586
H12	-1.860	-0.316	1.100
C13	-1.443	-0.128	0.085
H14	-0.486	-1.254	-1.301
N15	-0.591	-1.241	-0.279

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0986	2.4401	2.1163	4.1737	4.0866	3.4768	3.9519	4.9313	3.8509	2.5183	2.6298	2.2273	3.7700	3.4645
C2	1.0986		2.1115	1.3371	3.2778	3.1308	2.4751	2.9799	3.8375	2.7657	2.1466	2.1393	1.4940	2.8282	2.4778
H3	2.4401	2.1115		1.0981	2.5009	2.6751	2.2291	3.7585	4.3615	3.4766	4.1694	4.0821	3.4769	4.0671	3.9181
C4	2.1163	1.3371	1.0981		2.1438	2.1469	1.4912	2.8282	3.4359	2.4749	3.2697	3.1434	2.4779	3.0532	2.8253
H5	4.1737	3.2778	2.5009	2.1438		1.7605	1.1083	2.4258	2.5837	2.1714	4.8224	4.2930	3.8416	3.7194	3.4212
H6	4.0866	3.1308	2.6751	2.1469	1.7605		1.1113	3.0702	2.4483	2.1722	4.2276	4.3598	3.5304	2.6798	2.8928
C7	3.4768	2.4751	2.2291	1.4912	1.1083	1.1113		2.1538	2.1787	1.5206	3.8217	3.5641	2.9214	2.6760	2.4818
H8	3.9519	2.9799	3.7585	2.8282	2.4258	3.0702	2.1538		1.7756	1.1084	3.6496	2.5713	2.5981	2.9236	2.0644
H9	4.9313	3.8375	4.3615	3.4359	2.5837	2.4483	2.1787	1.7756		1.1053	4.1546	3.7358	3.3398	2.4046	2.0904
C10	3.8509	2.7657	3.4766	2.4749	2.1714	2.1722	1.5206	1.1084	1.1053		3.3234	2.8098	2.3858	2.0255	1.4473
H11	2.5183	2.1466	4.1694	3.2697	4.8224	4.2276	3.8217	3.6496	4.1546	3.3234		1.7586	1.1074	2.2714	2.0823
H12	2.6298	2.1393	4.0821	3.1434	4.2930	4.3598	3.5641	2.5713	3.7358	2.8098	1.7586		1.1133	2.9219	2.0902
C13	2.2273	1.4940	3.4769	2.4779	3.8416	3.5304	2.9214	2.5981	3.3398	2.3858	1.1074	1.1133		2.0263	1.4477
H14	3.7700	2.8282	4.0671	3.0532	3.7194	2.6798	2.6760	2.9236	2.4046	2.0255	2.2714	2.9219	2.0263		1.0279
N15	3.4645	2.4778	3.9181	2.8253	3.4212	2.8928	2.4818	2.0644	2.0904	1.4473	2.0823	2.0902	1.4477	1.0279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.338	H1	C2	C13	117.612
C2	C4	H3	119.922	C2	C4	C7	122.027
C2	C13	H11	110.327	C2	C13	H12	109.403
C2	C13	N15	114.756	H3	C4	C7	118.041
C4	C2	C13	122.048	C4	C7	H5	110.248
C4	C7	H6	110.309	C4	C7	C10	110.518
H5	C7	H6	104.962	H5	C7	C10	110.396
H6	C7	C10	110.279	C7	C10	H8	109.013
C7	C10	H9	111.155	C7	C10	N15	113.468
H8	C10	H9	106.660	H8	C10	N15	107.014
H9	C10	N15	109.224	C10	N15	C13	111.002
C10	N15	H14	108.650	H11	C13	H12	104.733
H11	C13	N15	108.432	H12	C13	N15	108.701
C13	N15	H14	108.688

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

using model chemistry: LSDA/6-31G*

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	0.141
2	C	-0.123
3	H	0.144
4	C	-0.113
5	H	0.170
6	H	0.170
7	C	-0.377
8	H	0.176
9	H	0.167
10	C	-0.248
11	H	0.175
12	H	0.182
13	C	-0.290
14	H	0.310
15	N	-0.483

	x	y	z	Total
	0.490	0.699	-0.550	1.015
CHELPG
AIM
ESP

	x	y	z
x	10.545	-0.191	-0.251
y	-0.191	8.395	0.100
z	-0.251	0.100	6.541

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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