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	hartrees
Energy at 0K	-250.635290
Energy at 298.15K	-250.646650
Nuclear repulsion energy	240.443385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3395	0.06
2	A	3195	3050	34.04
3	A	3170	3027	7.94
4	A	3108	2967	35.04
5	A	3077	2938	23.00
6	A	3073	2934	47.42
7	A	3052	2914	25.06
8	A	3025	2888	33.90
9	A	3012	2875	43.30
10	A	1746	1667	1.71
11	A	1503	1435	7.09
12	A	1490	1423	2.22
13	A	1476	1409	6.87
14	A	1472	1405	1.35
15	A	1421	1357	0.40
16	A	1399	1336	6.36
17	A	1374	1312	4.76
18	A	1353	1291	0.55
19	A	1335	1274	0.37
20	A	1264	1206	4.71
21	A	1224	1169	15.13
22	A	1198	1144	4.57
23	A	1147	1095	13.00
24	A	1111	1061	2.74
25	A	1061	1013	4.33
26	A	1015	969	4.91
27	A	1011	965	0.92
28	A	986	941	2.93
29	A	930	888	6.24
30	A	907	866	9.40
31	A	868	829	7.78
32	A	813	777	89.44
33	A	761	727	27.89
34	A	657	627	19.36
35	A	526	502	1.13
36	A	484	462	0.43
37	A	401	383	0.83
38	A	289	276	7.26
39	A	165	158	1.82

Atom	x (Å)	y (Å)	z (Å)
H1	-1.428	2.077	0.146
C2	-0.785	1.205	0.061
H3	0.971	2.340	-0.094
C4	0.532	1.347	-0.054
H5	2.335	0.348	0.528
H6	1.867	0.062	-1.132
C7	1.464	0.171	-0.115
H8	0.623	-1.106	1.403
H9	1.340	-1.993	0.064
C10	0.744	-1.110	0.313
H11	-2.313	-0.149	-0.587
H12	-1.865	-0.327	1.091
C13	-1.450	-0.144	0.088
H14	-0.488	-1.276	-1.280
N15	-0.582	-1.256	-0.272

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0870	2.4252	2.1012	4.1584	4.0678	3.4730	3.9899	4.9224	3.8601	2.5057	2.6199	2.2221	3.7637	3.4645
C2	1.0870		2.0971	1.3300	3.2688	3.1243	2.4812	3.0204	3.8391	2.7852	2.1422	2.1382	1.5039	2.8364	2.4917
H3	2.4252	2.0971		1.0865	2.4930	2.6587	2.2244	3.7736	4.3514	3.4813	4.1508	4.0693	3.4736	4.0765	3.9214
C4	2.1012	1.3300	1.0865		2.1412	2.1433	1.5013	2.8546	3.4380	2.4930	3.2591	3.1397	2.4845	3.0707	2.8400
H5	4.1584	3.2688	2.4930	2.1412		1.7476	1.0967	2.4107	2.5852	2.1684	4.8057	4.2904	3.8417	3.7249	3.4231
H6	4.0678	3.1243	2.6587	2.1433	1.7476		1.0993	3.0557	2.4352	2.1731	4.2210	4.3607	3.5399	2.7128	2.9109
C7	3.4730	2.4812	2.2244	1.5013	1.0967	1.0993		2.1546	2.1747	1.5304	3.8199	3.5749	2.9376	2.6950	2.4990
H8	3.9899	3.0204	3.7736	2.8546	2.4107	3.0557	2.1546		1.7585	1.0965	3.6735	2.6252	2.6364	2.9091	2.0681
H9	4.9224	3.8391	4.3514	3.4380	2.5852	2.4352	2.1747	1.7585		1.0940	4.1433	3.7547	3.3467	2.3792	2.0849
C10	3.8601	2.7852	3.4813	2.4930	2.1684	2.1731	1.5304	1.0965	1.0940		3.3284	2.8322	2.4074	2.0209	1.4560
H11	2.5057	2.1422	4.1508	3.2591	4.8057	4.2210	3.8199	3.6735	4.1433	3.3284		1.7455	1.0958	2.2550	2.0794
H12	2.6199	2.1382	4.0693	3.1397	4.2904	4.3607	3.5749	2.6252	3.7547	2.8322	1.7455		1.1006	2.9018	2.0896
C13	2.2221	1.5039	3.4736	2.4845	3.8417	3.5399	2.9376	2.6364	3.3467	2.4074	1.0958	1.1006		2.0201	1.4562
H14	3.7637	2.8364	4.0765	3.0707	3.7249	2.7128	2.6950	2.9091	2.3792	2.0209	2.2550	2.9018	2.0201		1.0133
N15	3.4645	2.4917	3.9214	2.8400	3.4231	2.9109	2.4990	2.0681	2.0849	1.4560	2.0794	2.0896	1.4562	1.0133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.432	H1	C2	C13	117.197
C2	C4	H3	120.071	C2	C4	C7	122.285
C2	C13	H11	109.984	C2	C13	H12	109.385
C2	C13	N15	114.646	H3	C4	C7	117.639
C4	C2	C13	122.370	C4	C7	H5	110.032
C4	C7	H6	110.046	C4	C7	C10	110.632
H5	C7	H6	105.460	H5	C7	C10	110.167
H6	C7	C10	110.384	C7	C10	H8	109.096
C7	C10	H9	110.825	C7	C10	N15	113.587
H8	C10	H9	106.794	H8	C10	N15	107.400
H9	C10	N15	108.862	C10	N15	C13	111.513
C10	N15	H14	108.519	H11	C13	H12	105.258
H11	C13	N15	108.308	H12	C13	N15	108.834
C13	N15	H14	108.441

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

using model chemistry: mPW1PW91/6-31G(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	0.116
2	C	-0.097
3	H	0.117
4	C	-0.092
5	H	0.132
6	H	0.131
7	C	-0.305
8	H	0.136
9	H	0.128
10	C	-0.202
11	H	0.136
12	H	0.141
13	C	-0.238
14	H	0.240
15	N	-0.342

	x	y	z	Total
	0.460	0.672	-0.496	0.953
CHELPG
AIM
ESP

	x	y	z
x	10.411	-0.125	-0.217
y	-0.125	8.419	0.059
z	-0.217	0.059	6.625

<r²>	145.888
(<r²>)^1/2	12.078

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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