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	hartrees
Energy at 0K	-249.165106
Energy at 298.15K	-249.176415
Nuclear repulsion energy	239.099663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3290	0.88
2	A	3198	3059	31.50
3	A	3171	3034	6.46
4	A	3129	2994	27.72
5	A	3095	2961	18.15
6	A	3088	2955	42.69
7	A	3072	2939	18.29
8	A	3042	2910	31.20
9	A	3039	2907	29.09
10	A	1737	1662	0.99
11	A	1529	1462	5.73
12	A	1525	1459	4.42
13	A	1518	1452	10.00
14	A	1508	1443	2.72
15	A	1442	1379	0.44
16	A	1401	1341	0.92
17	A	1384	1325	2.65
18	A	1371	1312	2.22
19	A	1340	1282	0.37
20	A	1288	1232	3.92
21	A	1246	1192	6.80
22	A	1230	1177	2.80
23	A	1125	1077	5.45
24	A	1117	1069	17.61
25	A	1055	1009	2.30
26	A	1024	979	0.26
27	A	1014	970	4.74
28	A	978	936	4.72
29	A	905	866	2.07
30	A	891	852	3.72
31	A	858	821	16.41
32	A	773	739	15.93
33	A	726	694	149.33
34	A	656	628	35.52
35	A	524	501	2.59
36	A	474	453	1.01
37	A	395	378	1.86
38	A	291	279	10.54
39	A	160	153	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	-1.494	2.039	0.148
C2	-0.826	1.186	0.062
H3	0.899	2.368	-0.107
C4	0.488	1.364	-0.061
H5	2.329	0.432	0.528
H6	1.856	0.103	-1.140
C7	1.468	0.215	-0.118
H8	0.626	-1.057	1.415
H9	1.412	-1.957	0.105
C10	0.786	-1.090	0.332
H11	-2.329	-0.221	-0.567
H12	-1.825	-0.397	1.112
C13	-1.459	-0.188	0.098
H14	-0.443	-1.304	-1.315
N15	-0.539	-1.276	-0.295

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0864	2.4289	2.1036	4.1638	4.0778	3.4886	3.9606	4.9413	3.8761	2.5132	2.6412	2.2282	3.7971	3.4779
C2	1.0864		2.0984	1.3317	3.2770	3.1327	2.4980	2.9955	3.8592	2.8027	2.1523	2.1466	1.5134	2.8710	2.5042
H3	2.4289	2.0984		1.0861	2.4891	2.6669	2.2270	3.7583	4.3610	3.4882	4.1635	4.0690	3.4839	4.0920	3.9221
C4	2.1036	1.3317	1.0861		2.1457	2.1512	1.5116	2.8390	3.4517	2.5036	3.2712	3.1349	2.4948	3.0916	2.8423
H5	4.1638	3.2770	2.4891	2.1457		1.7638	1.0968	2.4296	2.5934	2.1757	4.8282	4.2756	3.8615	3.7535	3.4374
H6	4.0778	3.1327	2.6669	2.1512	1.7638		1.0992	3.0641	2.4481	2.1766	4.2365	4.3447	3.5507	2.7016	2.8903
C7	3.4886	2.4980	2.2270	1.5116	1.0968	1.0992		2.1628	2.1846	1.5402	3.8481	3.5684	2.9625	2.7193	2.5068
H8	3.9606	2.9955	3.7583	2.8390	2.4296	3.0641	2.1628		1.7734	1.0951	3.6546	2.5563	2.6144	2.9423	2.0810
H9	4.9413	3.8592	4.3610	3.4517	2.5934	2.4481	2.1846	1.7734		1.0933	4.1782	3.7319	3.3720	2.4258	2.1051
C10	3.8761	2.8027	3.4882	2.5036	2.1757	2.1766	1.5402	1.0951	1.0933		3.3562	2.8119	2.4305	2.0663	1.4779
H11	2.5132	2.1523	4.1635	3.2712	4.8282	4.2365	3.8481	3.6546	4.1782	3.3562		1.7618	1.0953	2.2993	2.0947
H12	2.6412	2.1466	4.0690	3.1349	4.2756	4.3447	3.5684	2.5563	3.7319	2.8119	1.7618		1.0984	2.9365	2.0991
C13	2.2282	1.5134	3.4839	2.4948	3.8615	3.5507	2.9625	2.6144	3.3720	2.4305	1.0953	1.0984		2.0670	1.4775
H14	3.7971	2.8710	4.0920	3.0916	3.7535	2.7016	2.7193	2.9423	2.4258	2.0663	2.2993	2.9365	2.0670		1.0247
N15	3.4779	2.5042	3.9221	2.8423	3.4374	2.8903	2.5068	2.0810	2.1051	1.4779	2.0947	2.0991	1.4775	1.0247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.566	H1	C2	C13	117.028
C2	C4	H3	120.092	C2	C4	C7	122.818
C2	C13	H11	110.154	C2	C13	H12	109.525
C2	C13	N15	113.706	H3	C4	C7	117.082
C4	C2	C13	122.405	C4	C7	H5	109.669
C4	C7	H6	109.965	C4	C7	C10	110.239
H5	C7	H6	106.868	H5	C7	C10	110.054
H6	C7	C10	109.987	C7	C10	H8	109.141
C7	C10	H9	110.967	C7	C10	N15	112.305
H8	C10	H9	108.259	H8	C10	N15	107.010
H9	C10	N15	109.004	C10	N15	C13	110.653
C10	N15	H14	109.996	H11	C13	H12	106.852
H11	C13	N15	108.095	H12	C13	N15	108.262
C13	N15	H14	110.085

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

using model chemistry: B1B95/3-21G

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	0.199
2	C	-0.211
3	H	0.203
4	C	-0.176
5	H	0.216
6	H	0.216
7	C	-0.485
8	H	0.227
9	H	0.219
10	C	-0.270
11	H	0.223
12	H	0.234
13	C	-0.311
14	H	0.279
15	N	-0.563

	x	y	z	Total
	0.514	0.867	-0.502	1.126
CHELPG
AIM
ESP

	x	y	z
x	9.707	-0.116	-0.249
y	-0.116	7.507	0.113
z	-0.249	0.113	5.830

<r²>	147.193
(<r²>)^1/2	12.132

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

using model chemistry: B1B95/3-21G

States and conformations

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