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	hartrees
Energy at 0K	-250.571293
Energy at 298.15K	-250.582638
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3397	0.55
2	A	3195	3061	34.44
3	A	3170	3037	9.74
4	A	3119	2988	38.87
5	A	3091	2961	23.23
6	A	3080	2950	47.42
7	A	3058	2929	23.61
8	A	3033	2905	36.64
9	A	3019	2892	43.96
10	A	1744	1671	3.44
11	A	1487	1424	8.29
12	A	1471	1409	3.46
13	A	1458	1396	10.50
14	A	1454	1393	2.43
15	A	1414	1354	0.89
16	A	1384	1326	6.06
17	A	1362	1304	4.48
18	A	1334	1278	0.21
19	A	1318	1263	0.57
20	A	1250	1197	4.40
21	A	1222	1170	17.77
22	A	1185	1135	5.91
23	A	1145	1097	9.76
24	A	1098	1052	1.62
25	A	1062	1017	6.13
26	A	1007	965	2.86
27	A	991	949	0.10
28	A	973	932	4.94
29	A	934	895	5.41
30	A	912	874	13.97
31	A	866	830	0.84
32	A	802	768	81.05
33	A	747	715	43.59
34	A	644	617	25.54
35	A	524	502	1.25
36	A	481	461	0.43
37	A	399	382	0.80
38	A	284	272	8.03
39	A	166	159	2.01

Atom	x (Å)	y (Å)	z (Å)
H1	-1.437	2.074	0.147
C2	-0.793	1.197	0.063
H3	0.957	2.347	-0.101
C4	0.528	1.346	-0.057
H5	2.329	0.361	0.537
H6	1.872	0.067	-1.130
C7	1.463	0.176	-0.113
H8	0.620	-1.097	1.406
H9	1.349	-1.986	0.068
C10	0.749	-1.102	0.315
H11	-2.315	-0.160	-0.587
H12	-1.861	-0.343	1.095
C13	-1.451	-0.152	0.089
H14	-0.482	-1.280	-1.286
N15	-0.573	-1.254	-0.276

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0909	2.4230	2.1053	4.1559	4.0751	3.4756	3.9835	4.9248	3.8599	2.5098	2.6301	2.2264	3.7707	3.4639
C2	1.0909		2.1008	1.3345	3.2668	3.1307	2.4827	3.0105	3.8372	2.7807	2.1405	2.1393	1.5012	2.8384	2.4842
H3	2.4230	2.1008		1.0904	2.4971	2.6636	2.2293	3.7744	4.3544	3.4811	4.1514	4.0752	3.4759	4.0789	3.9167
C4	2.1053	1.3345	1.0904		2.1376	2.1432	1.4989	2.8490	3.4343	2.4867	3.2606	3.1438	2.4860	3.0705	2.8317
H5	4.1559	3.2668	2.4971	2.1376		1.7536	1.0988	2.4084	2.5857	2.1645	4.8066	4.2846	3.8406	3.7304	3.4186
H6	4.0751	3.1307	2.6636	2.1432	1.7536		1.1012	3.0584	2.4342	2.1717	4.2281	4.3643	3.5460	2.7163	2.9070
C7	3.4756	2.4827	2.2293	1.4989	1.0988	1.1012		2.1540	2.1728	1.5257	3.8226	3.5742	2.9392	2.6978	2.4931
H8	3.9835	3.0105	3.7744	2.8490	2.4084	3.0584	2.1540		1.7639	1.0985	3.6692	2.6110	2.6294	2.9142	2.0673
H9	4.9248	3.8372	4.3544	3.4343	2.5857	2.4342	2.1728	1.7639		1.0960	4.1465	3.7493	3.3476	2.3843	2.0855
C10	3.8599	2.7807	3.4811	2.4867	2.1645	2.1717	1.5257	1.0985	1.0960		3.3308	2.8279	2.4075	2.0274	1.4560
H11	2.5098	2.1405	4.1514	3.2606	4.8066	4.2281	3.8226	3.6692	4.1465	3.3308		1.7516	1.0975	2.2597	2.0807
H12	2.6301	2.1393	4.0752	3.1438	4.2846	4.3643	3.5742	2.6110	3.7493	2.8279	1.7516		1.1023	2.9066	2.0894
C13	2.2264	1.5012	3.4759	2.4860	3.8406	3.5460	2.9392	2.6294	3.3476	2.4075	1.0975	1.1023		2.0260	1.4555
H14	3.7707	2.8384	4.0789	3.0705	3.7304	2.7163	2.6978	2.9142	2.3843	2.0274	2.2597	2.9066	2.0260		1.0148
N15	3.4639	2.4842	3.9167	2.8317	3.4186	2.9070	2.4931	2.0673	2.0855	1.4560	2.0807	2.0894	1.4555	1.0148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.120	H1	C2	C13	117.508
C2	C4	H3	119.733	C2	C4	C7	122.269
C2	C13	H11	109.936	C2	C13	H12	109.551
C2	C13	N15	114.311	H3	C4	C7	117.991
C4	C2	C13	122.372	C4	C7	H5	109.788
C4	C7	H6	110.089	C4	C7	C10	110.600
H5	C7	H6	105.711	H5	C7	C10	110.059
H6	C7	C10	110.483	C7	C10	H8	109.254
C7	C10	H9	110.880	C7	C10	N15	113.444
H8	C10	H9	106.987	H8	C10	N15	107.222
H9	C10	N15	108.792	C10	N15	C13	111.562
C10	N15	H14	108.963	H11	C13	H12	105.542
H11	C13	N15	108.362	H12	C13	N15	108.763
C13	N15	H14	108.889

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.570
2	C	0.439
3	H	-0.592
4	C	0.192
5	H	-0.202
6	H	-0.203
7	C	0.656
8	H	-0.344
9	H	-0.296
10	C	0.902
11	H	-0.224
12	H	-0.215
13	C	0.782
14	H	-0.052
15	N	-0.273

	x	y	z	Total
	0.524	0.695	-0.450	0.980
CHELPG
AIM
ESP

	x	y	z
x	11.750	0.021	-0.213
y	0.021	10.083	0.015
z	-0.213	0.015	8.207

<r²>	146.406
(<r²>)^1/2	12.100

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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