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	hartrees
Energy at 0K	-250.630931
Energy at 298.15K	-250.642275
Nuclear repulsion energy	240.017244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3381	1.26
2	A	3162	3044	44.40
3	A	3138	3021	14.61
4	A	3086	2971	45.45
5	A	3057	2943	31.70
6	A	3047	2934	73.06
7	A	3033	2919	17.04
8	A	3000	2888	43.00
9	A	2996	2885	48.67
10	A	1727	1663	2.08
11	A	1512	1456	6.94
12	A	1498	1442	3.97
13	A	1486	1430	11.72
14	A	1482	1426	1.86
15	A	1421	1368	0.46
16	A	1397	1345	4.58
17	A	1376	1325	4.42
18	A	1356	1306	0.93
19	A	1337	1287	0.20
20	A	1267	1219	5.13
21	A	1219	1174	12.46
22	A	1205	1160	4.21
23	A	1138	1095	18.07
24	A	1113	1071	3.85
25	A	1053	1014	4.14
26	A	1012	974	7.09
27	A	994	957	0.10
28	A	981	945	4.30
29	A	922	888	8.24
30	A	900	866	9.15
31	A	862	830	16.62
32	A	814	784	99.30
33	A	759	731	33.53
34	A	650	625	29.23
35	A	527	508	1.22
36	A	484	466	0.44
37	A	400	385	1.21
38	A	291	280	8.43
39	A	167	160	1.86

Atom	x (Å)	y (Å)	z (Å)
H1	-1.430	2.083	0.141
C2	-0.789	1.206	0.059
H3	0.967	2.347	-0.096
C4	0.531	1.350	-0.054
H5	2.336	0.353	0.532
H6	1.872	0.067	-1.130
C7	1.466	0.174	-0.112
H8	0.626	-1.114	1.402
H9	1.343	-1.995	0.061
C10	0.748	-1.111	0.312
H11	-2.321	-0.156	-0.577
H12	-1.859	-0.332	1.097
C13	-1.452	-0.146	0.091
H14	-0.489	-1.279	-1.286
N15	-0.581	-1.259	-0.274

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0892	2.4225	2.1025	4.1629	4.0717	3.4775	4.0044	4.9318	3.8696	2.5148	2.6324	2.2291	3.7712	3.4729
C2	1.0892		2.0990	1.3325	3.2738	3.1288	2.4855	3.0310	3.8458	2.7920	2.1470	2.1420	1.5062	2.8415	2.4964
H3	2.4225	2.0990		1.0885	2.4992	2.6615	2.2296	3.7864	4.3609	3.4889	4.1602	4.0719	3.4781	4.0842	3.9281
C4	2.1025	1.3325	1.0885		2.1439	2.1448	1.5034	2.8635	3.4440	2.4978	3.2679	3.1409	2.4883	3.0774	2.8449
H5	4.1629	3.2738	2.4992	2.1439		1.7486	1.0979	2.4157	2.5929	2.1717	4.8149	4.2881	3.8466	3.7351	3.4295
H6	4.0717	3.1288	2.6615	2.1448	1.7486		1.1004	3.0590	2.4396	2.1752	4.2356	4.3631	3.5478	2.7226	2.9172
C7	3.4775	2.4855	2.2296	1.5034	1.0979	1.1004		2.1581	2.1793	1.5321	3.8297	3.5736	2.9424	2.7035	2.5039
H8	4.0044	3.0310	3.7864	2.8635	2.4157	3.0590	2.1581		1.7573	1.0966	3.6764	2.6224	2.6405	2.9141	2.0705
H9	4.9318	3.8458	4.3609	3.4440	2.5929	2.4396	2.1793	1.7573		1.0945	4.1486	3.7534	3.3514	2.3835	2.0869
C10	3.8696	2.7920	3.4889	2.4978	2.1717	2.1752	1.5321	1.0966	1.0945		3.3348	2.8315	2.4126	2.0274	1.4601
H11	2.5148	2.1470	4.1602	3.2679	4.8149	4.2356	3.8297	3.6764	4.1486	3.3348		1.7453	1.0963	2.2627	2.0821
H12	2.6324	2.1420	4.0719	3.1409	4.2881	4.3631	3.5736	2.6224	3.7534	2.8315	1.7453		1.1006	2.9069	2.0911
C13	2.2291	1.5062	3.4781	2.4883	3.8466	3.5478	2.9424	2.6405	3.3514	2.4126	1.0963	1.1006		2.0269	1.4602
H14	3.7712	2.8415	4.0842	3.0774	3.7351	2.7226	2.7035	2.9141	2.3835	2.0274	2.2627	2.9069	2.0269		1.0157
N15	3.4729	2.4964	3.9281	2.8449	3.4295	2.9172	2.5039	2.0705	2.0869	1.4601	2.0821	2.0911	1.4602	1.0157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.167	H1	C2	C13	117.484
C2	C4	H3	119.891	C2	C4	C7	122.318
C2	C13	H11	110.180	C2	C13	H12	109.528
C2	C13	N15	114.600	H3	C4	C7	117.788
C4	C2	C13	122.346	C4	C7	H5	110.029
C4	C7	H6	109.947	C4	C7	C10	110.738
H5	C7	H6	105.392	H5	C7	C10	110.239
H6	C7	C10	110.367	C7	C10	H8	109.249
C7	C10	H9	111.043	C7	C10	N15	113.593
H8	C10	H9	106.645	H8	C10	N15	107.307
H9	C10	N15	108.708	C10	N15	C13	111.414
C10	N15	H14	108.622	H11	C13	H12	105.205
H11	C13	N15	108.224	H12	C13	N15	108.672
C13	N15	H14	108.569

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

using model chemistry: B3PW91/6-311G*

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	0.194
2	C	-0.213
3	H	0.198
4	C	-0.171
5	H	0.222
6	H	0.216
7	C	-0.470
8	H	0.228
9	H	0.224
10	C	-0.346
11	H	0.222
12	H	0.233
13	C	-0.340
14	H	0.302
15	N	-0.500

	x	y	z	Total
	0.512	0.747	-0.523	1.046
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.790
(<r²>)^1/2	12.116

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

using model chemistry: B3PW91/6-311G*

States and conformations

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