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	hartrees
Energy at 0K	-248.210717
Energy at 298.15K	-248.216883
HF Energy	-248.210717
Nuclear repulsion energy	206.280695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3097	6.40
2	A₁	3226	3073	5.90
3	A₁	3201	3049	4.89
4	A₁	1670	1590	26.15
5	A₁	1533	1461	2.33
6	A₁	1257	1198	4.26
7	A₁	1110	1057	6.90
8	A₁	1058	1007	3.12
9	A₁	1025	976	5.97
10	A₁	618	588	3.53
11	A₂	1021	973	0.00
12	A₂	901	858	0.00
13	A₂	388	370	0.00
14	B₁	1023	974	0.01
15	B₁	972	926	0.11
16	B₁	765	729	8.91
17	B₁	717	683	77.19
18	B₁	420	400	3.79
19	B₂	3244	3090	22.08
20	B₂	3199	3047	28.37
21	B₂	1664	1585	13.29
22	B₂	1492	1421	26.50
23	B₂	1390	1324	0.08
24	B₂	1313	1251	0.08
25	B₂	1179	1123	3.10
26	B₂	1093	1042	0.03
27	B₂	672	641	0.39

Atom	y (Å)	z (Å)
N1	0.000	1.418
C2	0.000	-1.383
C3	1.139	0.720
C4	-1.139	0.720
C5	1.195	-0.671
C6	-1.195	-0.671
H7	0.000	-2.468
H8	2.054	1.307
H9	-2.054	1.307
H10	2.154	-1.179
H11	-2.154	-1.179

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
N1		2.8012	1.3363	1.3363	2.4074	2.4074	3.8866	2.0570	2.0570	3.3741	3.3741
C2	2.8012		2.3916	2.3916	1.3909	1.3909	1.0854	3.3844	3.3844	2.1634	2.1634
C3	1.3363	2.3916		2.2785	1.3925	2.7176	3.3857	1.0869	3.2467	2.1530	3.8013
C4	1.3363	2.3916	2.2785		2.7176	1.3925	3.3857	3.2467	1.0869	3.8013	2.1530
C5	2.4074	1.3909	1.3925	2.7176		2.3903	2.1580	2.1568	3.8040	1.0847	3.3871
C6	2.4074	1.3909	2.7176	1.3925	2.3903		2.1580	3.8040	2.1568	3.3871	1.0847
H7	3.8866	1.0854	3.3857	3.3857	2.1580	2.1580		4.2978	4.2978	2.5102	2.5102
H8	2.0570	3.3844	1.0869	3.2467	2.1568	3.8040	4.2978		4.1079	2.4880	4.8872
H9	2.0570	3.3844	3.2467	1.0869	3.8040	2.1568	4.2978	4.1079		4.8872	2.4880
H10	3.3741	2.1634	2.1530	3.8013	1.0847	3.3871	2.5102	2.4880	4.8872		4.3075
H11	3.3741	2.1634	3.8013	2.1530	3.3871	1.0847	2.5102	4.8872	2.4880	4.3075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	123.810	N1	C3	H8	115.798
N1	C4	C6	123.810	N1	C4	H9	115.798
C2	C5	C3	118.462	C2	C5	H10	121.335
C2	C6	C4	118.462	C2	C6	H11	121.335
C3	N1	C4	116.982	C3	C5	H10	120.203
C4	C6	H11	120.203	C5	C2	C6	118.473
C5	C2	H7	120.763	C5	C3	H8	120.391
C6	C2	H7	120.763	C6	C4	H9	120.391

All results from a given calculation for C₅H₅N (Pyridine)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	N	-0.166
2	C	-0.347
3	C	-0.260
4	C	-0.260
5	C	0.117
6	C	0.117
7	H	0.166
8	H	0.153
9	H	0.153
10	H	0.163
11	H	0.163

<r²>	121.529
(<r²>)^1/2	11.024

All results from a given calculation for C5H5N (Pyridine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₅N (Pyridine)