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	hartrees
Energy at 0K	-246.201252
Energy at 298.15K	-246.212158
Nuclear repulsion energy	237.046996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3155	6.02
2	A	3437	3078	0.00
3	A	3424	3066	0.08
4	A	3411	3055	13.26
5	A	3390	3036	0.07
6	A	3383	3030	0.10
7	A	3312	2966	2.82
8	A	3292	2948	0.30
9	A	3275	2933	1.34
10	A	1851	1658	1.10
11	A	1612	1443	4.64
12	A	1599	1432	3.63
13	A	1585	1420	4.03
14	A	1561	1397	1.22
15	A	1486	1331	0.45
16	A	1451	1299	0.32
17	A	1440	1290	6.31
18	A	1406	1259	0.24
19	A	1380	1236	3.14
20	A	1320	1182	4.43
21	A	1252	1121	7.12
22	A	1245	1115	0.05
23	A	1195	1070	6.81
24	A	1173	1050	4.11
25	A	1115	998	2.62
26	A	1056	945	1.81
27	A	1039	930	0.24
28	A	1019	913	3.07
29	A	973	871	1.70
30	A	938	840	7.97
31	A	910	815	16.41
32	A	819	733	52.56
33	A	780	699	21.93
34	A	665	596	19.75
35	A	529	474	2.15
36	A	490	439	0.81
37	A	403	361	0.82
38	A	294	263	8.14
39	A	141	126	1.20

Atom	x (Å)	y (Å)	z (Å)
H1	-1.398	2.138	0.089
C2	-0.760	1.243	0.051
H3	1.047	2.338	-0.132
C4	0.568	1.350	-0.058
H5	2.336	0.297	0.595
H6	1.912	0.026	-1.106
C7	1.483	0.141	-0.091
H8	0.568	-1.157	1.407
H9	1.317	-2.038	0.037
C10	0.720	-1.148	0.311
H11	-2.381	-0.090	-0.494
H12	-1.781	-0.302	1.173
C13	-1.462	-0.110	0.125
H14	-0.464	-1.107	-1.357
N15	-0.634	-1.280	-0.320

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0999	2.4634	2.1232	4.1935	4.1046	3.5102	4.0569	4.9812	3.9154	2.5041	2.6972	2.2491	3.6726	3.5257
C2	1.0999		2.1213	1.3371	3.2824	3.1564	2.5033	3.0592	3.8830	2.8234	2.1679	2.1644	1.5257	2.7548	2.5526
H3	2.4634	2.1213		1.1001	2.5202	2.6537	2.2400	3.8480	4.3872	3.5285	4.2161	4.0827	3.5149	3.9553	3.9933
C4	2.1232	1.3371	1.1001		2.1585	2.1586	1.5167	2.9033	3.4712	2.5294	3.3105	3.1243	2.5075	2.9641	2.9033
H5	4.1935	3.2824	2.5202	2.1585		1.7739	1.1057	2.4283	2.6085	2.1861	4.8559	4.2000	3.8485	3.6900	3.4848
H6	4.1046	3.1564	2.6537	2.1586	1.7739		1.1079	3.0852	2.4330	2.1926	4.3376	4.3518	3.5946	2.6437	2.9671
C7	3.5102	2.5033	2.2400	1.5167	1.1057	1.1079		2.1826	2.1890	1.5505	3.8913	3.5279	2.9637	2.6356	2.5596
H8	4.0569	3.0592	3.8480	2.9033	2.4283	3.0852	2.1826		1.7929	1.1058	3.6671	2.5109	2.6194	2.9503	2.1082
H9	4.9812	3.8830	4.3872	3.4712	2.6085	2.4330	2.1890	1.7929		1.1067	4.2126	3.7282	3.3836	2.4453	2.1233
C10	3.9154	2.8234	3.5285	2.5294	2.1861	2.1926	1.5505	1.1058	1.1067		3.3734	2.7768	2.4235	2.0458	1.5000
H11	2.5041	2.1679	4.2161	3.3105	4.8559	4.3376	3.8913	3.6671	4.2126	3.3734		1.7841	1.1079	2.3345	2.1201
H12	2.6972	2.1644	4.0827	3.1243	4.2000	4.3518	3.5279	2.5109	3.7282	2.7768	1.7841		1.1114	2.9629	2.1213
C13	2.2491	1.5257	3.5149	2.5075	3.8485	3.5946	2.9637	2.6194	3.3836	2.4235	1.1079	1.1114		2.0459	1.5009
H14	3.6726	2.7548	3.9553	2.9641	3.6900	2.6437	2.6356	2.9503	2.4453	2.0458	2.3345	2.9629	2.0459		1.0642
N15	3.5257	2.5526	3.9933	2.9033	3.4848	2.9671	2.5596	2.1082	2.1233	1.5000	2.1201	2.1213	1.5009	1.0642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.893	H1	C2	C13	116.948
C2	C4	H3	120.688	C2	C4	C7	122.474
C2	C13	H11	109.790	C2	C13	H12	109.314
C2	C13	N15	114.999	H3	C4	C7	116.837
C4	C2	C13	122.159	C4	C7	H5	109.796
C4	C7	H6	109.676	C4	C7	C10	111.098
H5	C7	H6	106.520	H5	C7	C10	109.633
H6	C7	C10	110.012	C7	C10	H8	109.361
C7	C10	H9	109.801	C7	C10	N15	114.069
H8	C10	H9	108.256	H8	C10	N15	107.033
H9	C10	N15	108.141	C10	N15	C13	107.722
C10	N15	H14	104.565	H11	C13	H12	107.000
H11	C13	N15	107.764	H12	C13	N15	107.662
C13	N15	H14	104.517

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

using model chemistry: LSDA/STO-3G

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	0.093
2	C	-0.118
3	H	0.092
4	C	-0.111
5	H	0.101
6	H	0.095
7	C	-0.190
8	H	0.099
9	H	0.097
10	C	-0.113
11	H	0.103
12	H	0.104
13	C	-0.122
14	H	0.168
15	N	-0.297

	x	y	z	Total
	0.689	1.034	-0.368	1.296
CHELPG
AIM
ESP

	x	y	z
x	6.060	-0.176	-0.168
y	-0.176	4.457	0.056
z	-0.168	0.056	3.347

<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/STO-3G

States and conformations

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