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	hartrees
Energy at 0K	-248.998424
Energy at 298.15K	-249.010143
HF Energy	-248.998424
Nuclear repulsion energy	240.854752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3364	0.37
2	A	3353	3012	46.48
3	A	3327	2989	15.98
4	A	3259	2928	60.94
5	A	3235	2906	46.19
6	A	3224	2896	87.32
7	A	3206	2881	20.33
8	A	3190	2866	59.87
9	A	3173	2851	47.48
10	A	1886	1695	1.42
11	A	1649	1482	10.80
12	A	1648	1480	0.78
13	A	1636	1470	1.62
14	A	1628	1463	1.94
15	A	1552	1395	0.25
16	A	1543	1386	15.60
17	A	1511	1358	4.98
18	A	1487	1336	0.21
19	A	1454	1306	1.45
20	A	1378	1238	5.10
21	A	1322	1188	15.86
22	A	1307	1174	4.87
23	A	1238	1112	19.78
24	A	1221	1097	3.33
25	A	1128	1013	2.09
26	A	1120	1006	0.62
27	A	1097	985	11.57
28	A	1071	963	13.33
29	A	984	884	14.41
30	A	958	861	3.76
31	A	921	828	44.32
32	A	881	791	68.57
33	A	827	743	39.43
34	A	722	649	18.77
35	A	566	509	1.08
36	A	521	468	0.84
37	A	433	389	1.04
38	A	315	283	9.07
39	A	185	166	1.57

Atom	x (Å)	y (Å)	z (Å)
H1	-1.481	2.031	0.130
C2	-0.819	1.184	0.057
H3	0.889	2.363	-0.091
C4	0.485	1.364	-0.050
H5	2.314	0.415	0.530
H6	1.858	0.123	-1.123
C7	1.459	0.214	-0.113
H8	0.664	-1.106	1.390
H9	1.392	-1.948	0.046
C10	0.779	-1.093	0.310
H11	-2.306	-0.224	-0.570
H12	-1.834	-0.386	1.093
C13	-1.448	-0.190	0.095
H14	-0.457	-1.296	-1.273
N15	-0.540	-1.264	-0.275

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0781	2.4032	2.0835	4.1437	4.0445	3.4651	4.0039	4.9083	3.8599	2.5011	2.6258	2.2214	3.7530	3.4503
C2	1.0781		2.0805	1.3203	3.2597	3.1115	2.4817	3.0361	3.8329	2.7925	2.1413	2.1372	1.5110	2.8367	2.4853
H3	2.4032	2.0805		1.0776	2.4915	2.6494	2.2234	3.7785	4.3418	3.4802	4.1385	4.0461	3.4656	4.0737	3.9022
C4	2.0835	1.3203	1.0776		2.1407	2.1395	1.5093	2.8656	3.4356	2.5008	3.2528	3.1221	2.4843	3.0758	2.8300
H5	4.1437	3.2597	2.4915	2.1407		1.7393	1.0877	2.4035	2.5822	2.1624	4.7914	4.2615	3.8346	3.7224	3.4076
H6	4.0445	3.1115	2.6494	2.1395	1.7393		1.0901	3.0418	2.4235	2.1669	4.2147	4.3359	3.5367	2.7196	2.8973
C7	3.4651	2.4817	2.2234	1.5093	1.0877	1.0901		2.1524	2.1684	1.5322	3.8180	3.5578	2.9424	2.7017	2.4916
H8	4.0039	3.0361	3.7785	2.8656	2.4035	3.0418	2.1524		1.7446	1.0860	3.6659	2.6163	2.6415	2.8956	2.0608
H9	4.9083	3.8329	4.3418	3.4356	2.5822	2.4235	2.1684	1.7446		1.0845	4.1260	3.7336	3.3401	2.3631	2.0747
C10	3.8599	2.7925	3.4802	2.5008	2.1624	2.1669	1.5322	1.0860	1.0845		3.3237	2.8179	2.4128	2.0192	1.4537
H11	2.5011	2.1413	4.1385	3.2528	4.7914	4.2147	3.8180	3.6659	4.1260	3.3237		1.7363	1.0857	2.2496	2.0700
H12	2.6258	2.1372	4.0461	3.1221	4.2615	4.3359	3.5578	2.6163	3.7336	2.8179	1.7363		1.0885	2.8847	2.0773
C13	2.2214	1.5110	3.4656	2.4843	3.8346	3.5367	2.9424	2.6415	3.3401	2.4128	1.0857	1.0885		2.0187	1.4537
H14	3.7530	2.8367	4.0737	3.0758	3.7224	2.7196	2.7017	2.8956	2.3631	2.0192	2.2496	2.8847	2.0187		1.0021
N15	3.4503	2.4853	3.9022	2.8300	3.4076	2.8973	2.4916	2.0608	2.0747	1.4537	2.0700	2.0773	1.4537	1.0021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.273	H1	C2	C13	117.200
C2	C4	H3	120.025	C2	C4	C7	122.430
C2	C13	H11	110.024	C2	C13	H12	109.529
C2	C13	N15	113.902	H3	C4	C7	117.544
C4	C2	C13	122.526	C4	C7	H5	109.969
C4	C7	H6	109.738	C4	C7	C10	110.615
H5	C7	H6	106.007	H5	C7	C10	110.094
H6	C7	C10	110.317	C7	C10	H8	109.408
C7	C10	H9	110.762	C7	C10	N15	113.093
H8	C10	H9	106.984	H8	C10	N15	107.589
H9	C10	N15	108.775	C10	N15	C13	112.174
C10	N15	H14	109.232	H11	C13	H12	105.999
H11	C13	N15	108.332	H12	C13	N15	108.744
C13	N15	H14	109.189

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

using model chemistry: HF/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	0.179
2	C	-0.206
3	H	0.180
4	C	-0.179
5	H	0.167
6	H	0.162
7	C	-0.347
8	H	0.169
9	H	0.171
10	C	-0.145
11	H	0.171
12	H	0.175
13	C	-0.146
14	H	0.334
15	N	-0.685

	x	y	z	Total
	0.520	0.934	-0.511	1.185
CHELPG	0.487	0.895	-0.503	1.136
AIM
ESP	0.493	0.883	-0.503	1.130

	x	y	z
x	9.876	-0.039	-0.232
y	-0.039	7.557	0.069
z	-0.232	0.069	6.083

<r²>	146.184
(<r²>)^1/2	12.091

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

using model chemistry: HF/6-31G*

States and conformations

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