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	hartrees
Energy at 0K	-247.496832
Energy at 298.15K	-247.507846
Nuclear repulsion energy	236.521402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3161	9.30
2	A	3479	3072	0.59
3	A	3471	3065	0.96
4	A	3452	3048	10.70
5	A	3440	3038	0.63
6	A	3434	3032	0.46
7	A	3358	2965	4.53
8	A	3339	2948	1.72
9	A	3327	2938	2.99
10	A	1897	1675	1.27
11	A	1658	1464	1.14
12	A	1644	1452	1.28
13	A	1635	1444	0.68
14	A	1605	1417	1.27
15	A	1524	1346	0.27
16	A	1493	1318	4.07
17	A	1485	1311	5.42
18	A	1440	1272	0.18
19	A	1410	1245	4.81
20	A	1352	1194	3.89
21	A	1279	1129	5.51
22	A	1272	1123	0.12
23	A	1218	1076	7.01
24	A	1197	1057	3.56
25	A	1131	999	2.00
26	A	1073	948	2.75
27	A	1068	943	1.85
28	A	1045	923	2.44
29	A	987	871	1.62
30	A	953	841	7.10
31	A	929	820	20.13
32	A	850	750	39.03
33	A	796	703	13.11
34	A	688	607	12.96
35	A	534	471	1.62
36	A	495	437	0.84
37	A	406	358	0.63
38	A	292	258	7.68
39	A	147	130	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	-1.413	2.127	0.094
C2	-0.769	1.241	0.051
H3	1.025	2.349	-0.121
C4	0.554	1.360	-0.055
H5	2.341	0.317	0.579
H6	1.904	0.043	-1.114
C7	1.486	0.154	-0.098
H8	0.595	-1.157	1.408
H9	1.336	-2.028	0.038
C10	0.736	-1.144	0.314
H11	-2.377	-0.107	-0.508
H12	-1.801	-0.311	1.162
C13	-1.470	-0.120	0.122
H14	-0.461	-1.129	-1.348
N15	-0.626	-1.292	-0.314

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0969	2.4568	2.1166	4.1955	4.0998	3.5118	4.0673	4.9832	3.9206	2.5068	2.6902	2.2484	3.6861	3.5324
C2	1.0969		2.1151	1.3325	3.2864	3.1525	2.5071	3.0734	3.8882	2.8323	2.1716	2.1692	1.5323	2.7688	2.5629
H3	2.4568	2.1151		1.0971	2.5198	2.6606	2.2429	3.8485	4.3912	3.5319	4.2134	4.0868	3.5180	3.9755	4.0023
C4	2.1166	1.3325	1.0971		2.1636	2.1632	1.5244	2.9112	3.4787	2.5378	3.3091	3.1334	2.5135	2.9824	2.9143
H5	4.1955	3.2864	2.5198	2.1636		1.7694	1.1025	2.4309	2.6085	2.1865	4.8602	4.2294	3.8627	3.6947	3.4914
H6	4.0998	3.1525	2.6606	2.1632	1.7694		1.1045	3.0841	2.4368	2.1937	4.3269	4.3624	3.5969	2.6495	2.9705
C7	3.5118	2.5071	2.2429	1.5244	1.1025	1.1045		2.1861	2.1918	1.5547	3.8936	3.5502	2.9763	2.6452	2.5687
H8	4.0673	3.0734	3.8485	2.9112	2.4309	3.0841	2.1861		1.7851	1.1027	3.6884	2.5523	2.6438	2.9508	2.1150
H9	4.9832	3.8882	4.3912	3.4787	2.6085	2.4368	2.1918	1.7851		1.1037	4.2168	3.7488	3.3945	2.4410	2.1253
C10	3.9206	2.8323	3.5319	2.5378	2.1865	2.1937	1.5547	1.1027	1.1037		3.3833	2.8017	2.4397	2.0482	1.5075
H11	2.5068	2.1716	4.2134	3.3091	4.8602	4.3269	3.8936	3.6884	4.2168	3.3833		1.7779	1.1048	2.3288	2.1234
H12	2.6902	2.1692	4.0868	3.1334	4.2294	4.3624	3.5502	2.5523	3.7488	2.8017	1.7779		1.1076	2.9599	2.1260
C13	2.2484	1.5323	3.5180	2.5135	3.8627	3.5969	2.9763	2.6438	3.3945	2.4397	1.1048	1.1076		2.0483	1.5084
H14	3.6861	2.7688	3.9755	2.9824	3.6947	2.6495	2.6452	2.9508	2.4410	2.0482	2.3288	2.9599	2.0483		1.0595
N15	3.5324	2.5629	4.0023	2.9143	3.4914	2.9705	2.5687	2.1150	2.1253	1.5075	2.1234	2.1260	1.5084	1.0595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.905	H1	C2	C13	116.589
C2	C4	H3	120.743	C2	C4	C7	122.556
C2	C13	H11	109.809	C2	C13	H12	109.456
C2	C13	N15	114.885	H3	C4	C7	116.701
C4	C2	C13	122.505	C4	C7	H5	109.858
C4	C7	H6	109.703	C4	C7	C10	111.011
H5	C7	H6	106.591	H5	C7	C10	109.572
H6	C7	C10	110.007	C7	C10	H8	109.519
C7	C10	H9	109.909	C7	C10	N15	114.024
H8	C10	H9	108.007	H8	C10	N15	107.222
H9	C10	N15	107.964	C10	N15	C13	107.988
C10	N15	H14	104.499	H11	C13	H12	106.948
H11	C13	N15	107.700	H12	C13	N15	107.730
C13	N15	H14	104.450

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

using model chemistry: B1B95/STO-3G

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	0.076
2	C	-0.098
3	H	0.075
4	C	-0.091
5	H	0.082
6	H	0.077
7	C	-0.155
8	H	0.081
9	H	0.080
10	C	-0.074
11	H	0.085
12	H	0.086
13	C	-0.082
14	H	0.155
15	N	-0.298

	x	y	z	Total
	0.674	1.096	-0.359	1.336
CHELPG
AIM
ESP

	x	y	z
x	6.123	-0.176	-0.163
y	-0.176	4.472	0.059
z	-0.163	0.059	3.400

<r²>	148.434
(<r²>)^1/2	12.183

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

using model chemistry: B1B95/STO-3G

States and conformations

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