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	hartrees
Energy at 0K	-248.923669
Energy at 298.15K	-248.935316
Nuclear repulsion energy	239.466617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3441	0.93
2	A	3381	3043	61.35
3	A	3349	3013	15.42
4	A	3269	2942	80.51
5	A	3249	2924	60.20
6	A	3237	2913	64.73
7	A	3206	2885	59.54
8	A	3135	2821	133.08
9	A	3117	2805	115.47
10	A	1866	1679	2.75
11	A	1666	1499	4.10
12	A	1657	1491	0.97
13	A	1641	1476	8.08
14	A	1634	1470	10.53
15	A	1566	1409	2.79
16	A	1546	1391	3.04
17	A	1512	1361	3.90
18	A	1487	1338	27.12
19	A	1409	1268	1.66
20	A	1366	1229	1.57
21	A	1335	1201	5.76
22	A	1326	1193	3.73
23	A	1258	1132	23.26
24	A	1212	1091	0.66
25	A	1162	1046	0.66
26	A	1145	1030	9.67
27	A	1127	1014	1.11
28	A	1087	978	25.19
29	A	1003	902	6.59
30	A	966	869	6.94
31	A	901	811	6.38
32	A	872	785	33.64
33	A	751	676	23.61
34	A	671	604	121.11
35	A	560	504	1.73
36	A	494	444	63.02
37	A	433	390	4.74
38	A	299	269	3.72
39	A	186	167	1.73

Atom	x (Å)	y (Å)	z (Å)
H1	-1.314	2.148	0.172
C2	-0.725	1.254	0.071
H3	1.084	2.291	-0.033
C4	0.603	1.329	-0.032
H5	2.377	0.232	0.457
H6	1.809	-0.016	-1.176
C7	1.484	0.104	-0.147
H8	0.663	-1.163	1.391
H9	1.256	-2.042	-0.007
C10	0.724	-1.150	0.300
H11	-2.284	0.012	-0.679
H12	-1.954	-0.203	1.025
C13	-1.483	-0.053	0.049
H14	-1.050	-2.051	-0.333
N15	-0.601	-1.159	-0.323

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0750	2.4110	2.0936	4.1683	4.0310	3.4794	4.0446	4.9179	3.8791	2.4957	2.5816	2.2105	4.2368	3.4185
C2	1.0750		2.0874	1.3332	3.2886	3.0962	2.4997	3.0846	3.8459	2.8167	2.1303	2.1323	1.5114	3.3452	2.4481
H3	2.4110	2.0874		1.0754	2.4800	2.6744	2.2258	3.7597	4.3358	3.4759	4.1180	4.0707	3.4772	4.8469	3.8502
C4	2.0936	1.3332	1.0754		2.1431	2.1387	1.5138	2.8710	3.4338	2.5049	3.2384	3.1627	2.5035	3.7742	2.7792
H5	4.1683	3.2886	2.4800	2.1431		1.7469	1.0859	2.3992	2.5770	2.1605	4.8027	4.3900	3.8923	4.1928	3.3782
H6	4.0310	3.0962	2.6744	2.1387	1.7469		1.0854	3.0366	2.4035	2.1551	4.1233	4.3639	3.5132	3.6090	2.8005
C7	3.4794	2.4997	2.2258	1.5138	1.0859	1.0854		2.1558	2.1624	1.5337	3.8067	3.6458	2.9781	3.3315	2.4442
H8	4.0446	3.0846	3.7597	2.8710	2.3992	3.0366	2.1558		1.7542	1.0926	3.7886	2.8120	2.7644	2.5878	2.1301
H9	4.9179	3.8459	4.3358	3.4338	2.5770	2.4035	2.1624	1.7542		1.0823	4.1472	3.8407	3.3856	2.3290	2.0803
C10	3.8791	2.8167	3.4759	2.5049	2.1605	2.1551	1.5337	1.0926	1.0823		3.3703	2.9320	2.4780	2.0879	1.4645
H11	2.4957	2.1303	4.1180	3.2384	4.8027	4.1233	3.8067	3.7886	4.1472	3.3703		1.7494	1.0844	2.4279	2.0807
H12	2.5816	2.1323	4.0707	3.1627	4.3900	4.3639	3.6458	2.8120	3.8407	2.9320	1.7494		1.0941	2.4652	2.1362
C13	2.2105	1.5114	3.4772	2.5035	3.8923	3.5132	2.9781	2.7644	3.3856	2.4780	1.0844	1.0941		2.0797	1.4630
H14	4.2368	3.3452	4.8469	3.7742	4.1928	3.6090	3.3315	2.5878	2.3290	2.0879	2.4279	2.4652	2.0797		0.9984
N15	3.4185	2.4481	3.8502	2.7792	3.3782	2.8005	2.4442	2.1301	2.0803	1.4645	2.0807	2.1362	1.4630	0.9984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.394	H1	C2	C13	116.423
C2	C4	H3	119.762	C2	C4	C7	122.686
C2	C13	H11	109.197	C2	C13	H12	108.793
C2	C13	N15	110.772	H3	C4	C7	117.553
C4	C2	C13	123.183	C4	C7	H5	109.957
C4	C7	H6	109.633	C4	C7	C10	110.558
H5	C7	H6	107.125	H5	C7	C10	109.951
H6	C7	C10	109.550	C7	C10	H8	109.192
C7	C10	H9	110.313	C7	C10	N15	109.199
H8	C10	H9	107.516	H8	C10	N15	111.999
H9	C10	N15	108.607	C10	N15	C13	115.653
C10	N15	H14	114.608	H11	C13	H12	106.833
H11	C13	N15	108.615	H12	C13	N15	112.512
C13	N15	H14	113.995

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

using model chemistry: HF/LANL2DZ

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	0.187
2	C	-0.173
3	H	0.193
4	C	-0.177
5	H	0.158
6	H	0.185
7	C	-0.304
8	H	0.144
9	H	0.182
10	C	-0.239
11	H	0.188
12	H	0.150
13	C	-0.240
14	H	0.307
15	N	-0.563

	x	y	z	Total
	-0.198	-0.556	0.958	1.125
CHELPG
AIM
ESP

	x	y	z
x	10.013	0.009	-0.193
y	0.009	7.734	0.053
z	-0.193	0.053	5.698

<r²>	148.272
(<r²>)^1/2	12.177

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

using model chemistry: HF/LANL2DZ

States and conformations

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