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	hartrees
Energy at 0K	-250.691338
Energy at 298.15K	-250.702664
Nuclear repulsion energy	239.382901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3378	0.26
2	A	3163	3052	38.63
3	A	3138	3028	9.59
4	A	3074	2966	39.53
5	A	3043	2936	28.09
6	A	3036	2930	63.95
7	A	3021	2915	17.30
8	A	2991	2886	36.77
9	A	2980	2875	44.72
10	A	1723	1663	1.90
11	A	1496	1444	5.92
12	A	1489	1437	1.14
13	A	1476	1424	4.66
14	A	1471	1420	0.91
15	A	1416	1367	0.98
16	A	1391	1342	7.36
17	A	1366	1319	4.53
18	A	1352	1305	1.04
19	A	1327	1281	0.37
20	A	1257	1213	4.09
21	A	1211	1169	10.27
22	A	1195	1153	4.12
23	A	1123	1083	19.56
24	A	1108	1069	2.74
25	A	1043	1007	3.00
26	A	1008	973	6.24
27	A	1005	970	0.99
28	A	983	948	3.93
29	A	913	881	4.96
30	A	891	860	3.72
31	A	857	827	20.22
32	A	800	772	76.35
33	A	759	733	27.74
34	A	656	633	16.88
35	A	525	506	1.00
36	A	485	468	0.44
37	A	399	385	0.74
38	A	289	279	6.85
39	A	164	158	1.70

Atom	x (Å)	y (Å)	z (Å)
H1	-1.448	2.073	0.142
C2	-0.796	1.206	0.059
H3	0.956	2.355	-0.091
C4	0.522	1.358	-0.052
H5	2.340	0.369	0.528
H6	1.873	0.082	-1.134
C7	1.469	0.186	-0.115
H8	0.646	-1.117	1.403
H9	1.362	-1.988	0.050
C10	0.760	-1.112	0.312
H11	-2.320	-0.167	-0.588
H12	-1.871	-0.336	1.093
C13	-1.457	-0.153	0.089
H14	-0.487	-1.297	-1.280
N15	-0.576	-1.269	-0.268

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0880	2.4318	2.1053	4.1717	4.0773	3.4838	4.0186	4.9393	3.8787	2.5120	2.6242	2.2261	3.7817	3.4776
C2	1.0880		2.1007	1.3322	3.2797	3.1324	2.4903	3.0465	3.8547	2.8027	2.1505	2.1451	1.5107	2.8551	2.5056
H3	2.4318	2.1007		1.0875	2.4987	2.6636	2.2291	3.7925	4.3641	3.4954	4.1636	4.0785	3.4842	4.1023	3.9379
C4	2.1053	1.3322	1.0875		2.1491	2.1502	1.5081	2.8740	3.4514	2.5078	3.2698	3.1481	2.4938	3.0945	2.8554
H5	4.1717	3.2797	2.4987	2.1491		1.7499	1.0983	2.4175	2.5959	2.1763	4.8214	4.3065	3.8573	3.7465	3.4378
H6	4.0773	3.1324	2.6636	2.1502	1.7499		1.1009	3.0629	2.4388	2.1804	4.2354	4.3761	3.5548	2.7373	2.9277
C7	3.4838	2.4903	2.2291	1.5081	1.0983	1.1009		2.1634	2.1825	1.5389	3.8341	3.5895	2.9520	2.7167	2.5139
H8	4.0186	3.0465	3.7925	2.8740	2.4175	3.0629	2.1634		1.7615	1.0977	3.6964	2.6528	2.6605	2.9185	2.0763
H9	4.9393	3.8547	4.3641	3.4514	2.5959	2.4388	2.1825	1.7615		1.0951	4.1568	3.7771	3.3638	2.3807	2.0919
C10	3.8787	2.8027	3.4954	2.5078	2.1763	2.1804	1.5389	1.0977	1.0951		3.3443	2.8514	2.4251	2.0304	1.4647
H11	2.5120	2.1505	4.1636	3.2698	4.8214	4.2354	3.8341	3.6964	4.1568	3.3443		1.7488	1.0970	2.2611	2.0870
H12	2.6242	2.1451	4.0785	3.1481	4.3065	4.3761	3.5895	2.6528	3.7771	2.8514	1.7488		1.1019	2.9102	2.0973
C13	2.2261	1.5107	3.4842	2.4938	3.8573	3.5548	2.9520	2.6605	3.3638	2.4251	1.0970	1.1019		2.0304	1.4656
H14	3.7817	2.8551	4.1023	3.0945	3.7465	2.7373	2.7167	2.9185	2.3807	2.0304	2.2611	2.9102	2.0304		1.0161
N15	3.4776	2.5056	3.9379	2.8554	3.4378	2.9277	2.5139	2.0763	2.0919	1.4647	2.0870	2.0973	1.4656	1.0161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.557	H1	C2	C13	116.947
C2	C4	H3	120.156	C2	C4	C7	122.392
C2	C13	H11	110.096	C2	C13	H12	109.385
C2	C13	N15	114.662	H3	C4	C7	117.450
C4	C2	C13	122.494	C4	C7	H5	110.094
C4	C7	H6	110.024	C4	C7	C10	110.773
H5	C7	H6	105.450	H5	C7	C10	110.100
H6	C7	C10	110.272	C7	C10	H8	109.130
C7	C10	H9	110.783	C7	C10	N15	113.618
H8	C10	H9	106.899	H8	C10	N15	107.385
H9	C10	N15	108.756	C10	N15	C13	111.709
C10	N15	H14	108.512	H11	C13	H12	105.364
H11	C13	N15	108.195	H12	C13	N15	108.717
C13	N15	H14	108.441

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	H	0.082
2	C	-0.050
3	H	0.083
4	C	-0.051
5	H	0.100
6	H	0.100
7	C	-0.248
8	H	0.106
9	H	0.096
10	C	-0.159
11	H	0.105
12	H	0.112
13	C	-0.207
14	H	0.213
15	N	-0.282

	x	y	z	Total
	0.442	0.664	-0.499	0.941
CHELPG
AIM
ESP

	x	y	z
x	10.511	-0.121	-0.204
y	-0.121	8.494	0.071
z	-0.204	0.071	6.671

<r²>	147.320
(<r²>)^1/2	12.138

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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