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	hartrees
Energy at 0K	-250.544479
Energy at 298.15K	-250.555834
Nuclear repulsion energy	239.671782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3435	0.12
2	A	3225	3053	38.82
3	A	3197	3027	10.32
4	A	3125	2959	43.79
5	A	3102	2936	34.48
6	A	3075	2911	39.40
7	A	3057	2894	33.79
8	A	2949	2791	110.23
9	A	2911	2755	105.92
10	A	1766	1671	1.59
11	A	1556	1473	3.98
12	A	1544	1461	0.46
13	A	1538	1456	7.02
14	A	1520	1439	5.57
15	A	1460	1382	2.30
16	A	1444	1367	2.54
17	A	1403	1328	4.26
18	A	1379	1305	24.31
19	A	1320	1250	1.94
20	A	1279	1210	0.88
21	A	1254	1187	3.71
22	A	1249	1182	5.98
23	A	1185	1122	18.89
24	A	1121	1061	0.27
25	A	1106	1047	0.28
26	A	1059	1003	4.30
27	A	1031	976	7.12
28	A	1012	958	12.72
29	A	968	917	3.02
30	A	930	880	5.46
31	A	876	829	2.35
32	A	816	773	23.07
33	A	685	649	27.30
34	A	614	581	89.15
35	A	529	501	2.05
36	A	462	438	69.25
37	A	399	378	7.17
38	A	288	272	3.44
39	A	179	169	1.18

Atom	x (Å)	y (Å)	z (Å)
H1	-1.294	2.165	0.184
C2	-0.708	1.257	0.072
H3	1.125	2.279	-0.035
C4	0.624	1.315	-0.036
H5	2.389	0.196	0.455
H6	1.804	-0.054	-1.189
C7	1.480	0.083	-0.149
H8	0.641	-1.145	1.413
H9	1.225	-2.065	0.014
C10	0.700	-1.152	0.307
H11	-2.289	0.040	-0.685
H12	-1.962	-0.172	1.036
C13	-1.476	-0.035	0.047
H14	-1.077	-2.042	-0.343
N15	-0.612	-1.145	-0.328

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0861	2.4322	2.1090	4.1848	4.0510	3.4842	4.0258	4.9262	3.8719	2.5020	2.5752	2.2108	4.2445	3.4178
C2	1.0861		2.1020	1.3375	3.2958	3.1023	2.4930	3.0636	3.8443	2.8003	2.1343	2.1313	1.5026	3.3449	2.4371
H3	2.4322	2.1020		1.0866	2.4851	2.6906	2.2276	3.7490	4.3457	3.4741	4.1348	4.0849	3.4822	4.8594	3.8508
C4	2.1090	1.3375	1.0866		2.1471	2.1446	1.5049	2.8555	3.4340	2.4921	3.2453	3.1697	2.4972	3.7755	2.7684
H5	4.1848	3.2958	2.4851	2.1471		1.7629	1.0972	2.4021	2.5804	2.1651	4.8172	4.4044	3.8926	4.2016	3.3782
H6	4.0510	3.1023	2.6906	2.1446	1.7629		1.0979	3.0520	2.4140	2.1593	4.1254	4.3759	3.5053	3.6010	2.7873
C7	3.4842	2.4930	2.2276	1.5049	1.0972	1.0979		2.1571	2.1693	1.5300	3.8072	3.6490	2.9645	3.3300	2.4320
H8	4.0258	3.0636	3.7490	2.8555	2.4021	3.0520	2.1571		1.7730	1.1072	3.7935	2.8038	2.7527	2.6148	2.1443
H9	4.9262	3.8443	4.3457	3.4340	2.5804	2.4140	2.1693	1.7730		1.0934	4.1561	3.8450	3.3794	2.3302	2.0829
C10	3.8719	2.8003	3.4741	2.4921	2.1651	2.1593	1.5300	1.1072	1.0934		3.3679	2.9288	2.4600	2.0914	1.4577
H11	2.5020	2.1343	4.1348	3.2453	4.8172	4.1254	3.8072	3.7935	4.1561	3.3679		1.7649	1.0971	2.4328	2.0847
H12	2.5752	2.1313	4.0849	3.1697	4.4044	4.3759	3.6490	2.8038	3.8450	2.9288	1.7649		1.1104	2.4855	2.1514
C13	2.2108	1.5026	3.4822	2.4972	3.8926	3.5053	2.9645	2.7527	3.3794	2.4600	1.0971	1.1104		2.0830	1.4561
H14	4.2445	3.3449	4.8594	3.7755	4.2016	3.6010	3.3300	2.6148	2.3302	2.0914	2.4328	2.4855	2.0830		1.0102
N15	3.4178	2.4371	3.8508	2.7684	3.3782	2.7873	2.4320	2.1443	2.0829	1.4577	2.0847	2.1514	1.4561	1.0102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.610	H1	C2	C13	116.383
C2	C4	H3	119.892	C2	C4	C7	122.479
C2	C13	H11	109.370	C2	C13	H12	108.368
C2	C13	N15	110.903	H3	C4	C7	117.626
C4	C2	C13	123.006	C4	C7	H5	110.222
C4	C7	H6	109.982	C4	C7	C10	110.399
H5	C7	H6	106.859	H5	C7	C10	109.905
H6	C7	C10	109.407	C7	C10	H8	108.700
C7	C10	H9	110.461	C7	C10	N15	108.955
H8	C10	H9	107.360	H8	C10	N15	112.729
H9	C10	N15	108.630	C10	N15	C13	115.185
C10	N15	H14	114.656	H11	C13	H12	106.165
H11	C13	N15	108.654	H12	C13	N15	113.226
C13	N15	H14	114.035

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

using model chemistry: mPW1PW91/6-31G

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	0.154
2	C	-0.131
3	H	0.152
4	C	-0.129
5	H	0.158
6	H	0.185
7	C	-0.334
8	H	0.141
9	H	0.164
10	C	-0.180
11	H	0.180
12	H	0.146
13	C	-0.194
14	H	0.304
15	N	-0.617

	x	y	z	Total
	-0.269	-0.563	0.767	0.988
CHELPG
AIM
ESP

	x	y	z
x	10.301	-0.079	-0.195
y	-0.079	8.240	0.110
z	-0.195	0.110	5.929

<r²>	147.204
(<r²>)^1/2	12.133

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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