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	hartrees
Energy at 0K	-250.628790
Energy at 298.15K	-250.640173
Nuclear repulsion energy	239.985618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3373	0.07
2	A	3196	3063	31.87
3	A	3171	3039	8.86
4	A	3110	2981	37.10
5	A	3084	2955	24.98
6	A	3076	2947	46.73
7	A	3052	2925	29.16
8	A	3025	2899	36.18
9	A	3013	2887	45.99
10	A	1749	1676	2.09
11	A	1496	1434	6.64
12	A	1468	1407	3.04
13	A	1452	1392	10.44
14	A	1448	1388	1.07
15	A	1415	1356	0.88
16	A	1393	1335	6.94
17	A	1369	1312	4.62
18	A	1341	1286	0.27
19	A	1326	1271	0.54
20	A	1258	1205	5.30
21	A	1223	1172	16.31
22	A	1191	1142	4.09
23	A	1149	1101	11.52
24	A	1107	1061	2.80
25	A	1063	1019	5.50
26	A	1014	971	5.77
27	A	1002	961	0.12
28	A	978	937	2.64
29	A	935	896	7.76
30	A	910	872	14.16
31	A	868	832	3.48
32	A	823	789	92.80
33	A	760	729	23.66
34	A	654	627	22.42
35	A	529	507	1.05
36	A	486	466	0.42
37	A	400	383	0.99
38	A	295	282	7.03
39	A	169	162	1.85

Atom	x (Å)	y (Å)	z (Å)
H1	-1.442	2.080	0.141
C2	-0.795	1.202	0.059
H3	0.962	2.354	-0.096
C4	0.528	1.351	-0.053
H5	2.338	0.359	0.536
H6	1.873	0.073	-1.134
C7	1.464	0.177	-0.111
H8	0.626	-1.111	1.407
H9	1.353	-1.992	0.060
C10	0.749	-1.108	0.311
H11	-2.324	-0.164	-0.579
H12	-1.859	-0.338	1.102
C13	-1.449	-0.153	0.091
H14	-0.477	-1.264	-1.290
N15	-0.576	-1.260	-0.275

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0941	2.4315	2.1103	4.1729	4.0795	3.4830	4.0077	4.9400	3.8718	2.5163	2.6349	2.2332	3.7629	3.4752
C2	1.0941		2.1067	1.3364	3.2794	3.1326	2.4861	3.0303	3.8491	2.7892	2.1477	2.1424	1.5047	2.8286	2.4938
H3	2.4315	2.1067		1.0936	2.5054	2.6661	2.2344	3.7919	4.3671	3.4922	4.1680	4.0791	3.4833	4.0725	3.9316
C4	2.1103	1.3364	1.0936		2.1466	2.1464	1.5023	2.8640	3.4456	2.4953	3.2725	3.1442	2.4887	3.0624	2.8435
H5	4.1729	3.2794	2.5054	2.1466		1.7568	1.1031	2.4184	2.5935	2.1741	4.8223	4.2918	3.8479	3.7275	3.4308
H6	4.0795	3.1326	2.6661	2.1464	1.7568		1.1061	3.0679	2.4421	2.1783	4.2400	4.3696	3.5478	2.7084	2.9175
C7	3.4830	2.4861	2.2344	1.5023	1.1031	1.1061		2.1598	2.1791	1.5295	3.8318	3.5744	2.9386	2.6894	2.5004
H8	4.0077	3.0303	3.7919	2.8640	2.4184	3.0679	2.1598		1.7664	1.1031	3.6805	2.6200	2.6380	2.9183	2.0731
H9	4.9400	3.8491	4.3671	3.4456	2.5935	2.4421	2.1791	1.7664		1.1002	4.1556	3.7598	3.3521	2.3880	2.0902
C10	3.8718	2.7892	3.4922	2.4953	2.1741	2.1783	1.5295	1.1031	1.1002		3.3355	2.8316	2.4068	2.0227	1.4567
H11	2.5163	2.1477	4.1680	3.2725	4.8223	4.2400	3.8318	3.6805	4.1556	3.3355		1.7537	1.1018	2.2638	2.0853
H12	2.6349	2.1424	4.0791	3.1442	4.2918	4.3696	3.5744	2.6200	3.7598	2.8316	1.7537		1.1071	2.9138	2.0958
C13	2.2332	1.5047	3.4833	2.4887	3.8479	3.5478	2.9386	2.6380	3.3521	2.4068	1.1018	1.1071		2.0213	1.4567
H14	3.7629	2.8286	4.0725	3.0624	3.7275	2.7084	2.6894	2.9183	2.3880	2.0227	2.2638	2.9138	2.0213		1.0199
N15	3.4752	2.4938	3.9316	2.8435	3.4308	2.9175	2.5004	2.0731	2.0902	1.4567	2.0853	2.0958	1.4567	1.0199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.182	H1	C2	C13	117.607
C2	C4	H3	119.881	C2	C4	C7	122.169
C2	C13	H11	110.006	C2	C13	H12	109.280
C2	C13	N15	114.719	H3	C4	C7	117.948
C4	C2	C13	122.209	C4	C7	H5	110.012
C4	C7	H6	109.822	C4	C7	C10	110.779
H5	C7	H6	105.350	H5	C7	C10	110.295
H6	C7	C10	110.450	C7	C10	H8	109.184
C7	C10	H9	110.862	C7	C10	N15	113.691
H8	C10	H9	106.584	H8	C10	N15	107.358
H9	C10	N15	108.863	C10	N15	C13	111.402
C10	N15	H14	108.220	H11	C13	H12	105.104
H11	C13	N15	108.383	H12	C13	N15	108.905
C13	N15	H14	108.110

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

using model chemistry: mPW1PW91/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	0.003
2	C	-0.093
3	H	0.004
4	C	-0.062
5	H	0.039
6	H	0.044
7	C	-0.044
8	H	0.044
9	H	0.029
10	C	0.024
11	H	0.041
12	H	0.054
13	C	0.070
14	H	0.090
15	N	-0.242

	x	y	z	Total
	0.446	0.591	-0.495	0.891
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>	146.576
(<r²>)^1/2	12.107

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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