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	hartrees
Energy at 0K	-249.299830
Energy at 298.15K	-249.311017
Nuclear repulsion energy	241.323770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3386	0.18
2	A	3108	3058	23.69
3	A	3085	3035	4.12
4	A	3017	2969	25.07
5	A	2985	2938	14.36
6	A	2982	2934	31.40
7	A	2956	2909	24.48
8	A	2934	2887	24.61
9	A	2903	2856	35.89
10	A	1706	1678	1.49
11	A	1430	1407	8.90
12	A	1404	1381	4.94
13	A	1390	1368	15.52
14	A	1386	1364	1.52
15	A	1365	1344	0.90
16	A	1335	1313	2.43
17	A	1313	1292	4.98
18	A	1290	1269	0.79
19	A	1276	1255	0.09
20	A	1211	1192	12.22
21	A	1204	1184	13.22
22	A	1142	1123	4.36
23	A	1111	1093	4.95
24	A	1064	1047	2.42
25	A	1039	1023	5.16
26	A	988	972	2.60
27	A	961	946	0.18
28	A	944	929	3.23
29	A	922	907	4.11
30	A	895	881	12.50
31	A	858	844	0.39
32	A	774	762	87.70
33	A	728	716	44.99
34	A	627	617	21.09
35	A	513	505	1.52
36	A	469	461	0.42
37	A	393	387	1.15
38	A	284	279	8.44
39	A	162	159	2.48

Atom	x (Å)	y (Å)	z (Å)
H1	-1.409	2.090	0.162
C2	-0.771	1.203	0.065
H3	1.004	2.328	-0.098
C4	0.550	1.330	-0.058
H5	2.345	0.319	0.522
H6	1.862	0.025	-1.142
C7	1.457	0.151	-0.116
H8	0.579	-1.074	1.418
H9	1.316	-2.010	0.104
C10	0.721	-1.105	0.320
H11	-2.316	-0.125	-0.595
H12	-1.871	-0.312	1.092
C13	-1.441	-0.129	0.082
H14	-0.490	-1.269	-1.294
N15	-0.588	-1.239	-0.275

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0967	2.4380	2.1127	4.1660	4.0821	3.4708	3.9415	4.9226	3.8424	2.5098	2.6162	2.2201	3.7745	3.4561
C2	1.0967		2.1070	1.3329	3.2709	3.1267	2.4700	2.9727	3.8310	2.7596	2.1413	2.1352	1.4909	2.8349	2.4723
H3	2.4380	2.1070		1.0962	2.4933	2.6703	2.2234	3.7477	4.3533	3.4690	4.1569	4.0795	3.4700	4.0742	3.9098
C4	2.1127	1.3329	1.0962		2.1399	2.1448	1.4885	2.8209	3.4305	2.4699	3.2591	3.1431	2.4725	3.0607	2.8187
H5	4.1660	3.2709	2.4933	2.1399		1.7574	1.1071	2.4212	2.5807	2.1697	4.8138	4.3007	3.8379	3.7228	3.4160
H6	4.0821	3.1267	2.6703	2.1448	1.7574		1.1099	3.0669	2.4476	2.1711	4.2164	4.3631	3.5257	2.6888	2.8902
C7	3.4708	2.4700	2.2234	1.4885	1.1071	1.1099		2.1503	2.1765	1.5191	3.8128	3.5699	2.9176	2.6818	2.4776
H8	3.9415	2.9727	3.7477	2.8209	2.4212	3.0669	2.1503		1.7735	1.1081	3.6521	2.5861	2.5999	2.9217	2.0632
H9	4.9226	3.8310	4.3533	3.4305	2.5807	2.4476	2.1765	1.7735		1.1043	4.1513	3.7432	3.3373	2.4006	2.0887
C10	3.8424	2.7596	3.4690	2.4699	2.1697	2.1711	1.5191	1.1081	1.1043		3.3198	2.8180	2.3838	2.0239	1.4441
H11	2.5098	2.1413	4.1569	3.2591	4.8138	4.2164	3.8128	3.6521	4.1513	3.3198		1.7552	1.1065	2.2657	2.0809
H12	2.6162	2.1352	4.0795	3.1431	4.3007	4.3631	3.5699	2.5861	3.7432	2.8180	1.7552		1.1131	2.9181	2.0911
C13	2.2201	1.4909	3.4700	2.4725	3.8379	3.5257	2.9176	2.5999	3.3373	2.3838	1.1065	1.1131		2.0241	1.4446
H14	3.7745	2.8349	4.0742	3.0607	3.7228	2.6888	2.6818	2.9217	2.4006	2.0239	2.2657	2.9181	2.0241		1.0241
N15	3.4561	2.4723	3.9098	2.8187	3.4160	2.8902	2.4776	2.0632	2.0887	1.4441	2.0809	2.0911	1.4446	1.0241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.500	H1	C2	C13	117.368
C2	C4	H3	120.003	C2	C4	C7	122.098
C2	C13	H11	110.185	C2	C13	H12	109.308
C2	C13	N15	114.737	H3	C4	C7	117.887
C4	C2	C13	122.131	C4	C7	H5	110.201
C4	C7	H6	110.421	C4	C7	C10	110.411
H5	C7	H6	104.878	H5	C7	C10	110.430
H6	C7	C10	110.375	C7	C10	H8	108.859
C7	C10	H9	111.144	C7	C10	N15	113.440
H8	C10	H9	106.575	H8	C10	N15	107.146
H9	C10	N15	109.370	C10	N15	C13	111.219
C10	N15	H14	108.983	H11	C13	H12	104.521
H11	C13	N15	108.592	H12	C13	N15	108.997
C13	N15	H14	108.961

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

using model chemistry: LSDA/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	0.110
2	C	-0.064
3	H	0.111
4	C	-0.071
5	H	0.135
6	H	0.135
7	C	-0.329
8	H	0.138
9	H	0.129
10	C	-0.265
11	H	0.141
12	H	0.144
13	C	-0.324
14	H	0.239
15	N	-0.229

	x	y	z	Total
	0.429	0.564	-0.532	0.886
CHELPG
AIM
ESP

	x	y	z
x	10.787	-0.173	-0.240
y	-0.173	8.734	0.077
z	-0.240	0.077	6.863

<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(2df,p)

States and conformations

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