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	hartrees
Energy at 0K	-248.376248
Energy at 298.15K	-248.382408
HF Energy	-248.376248
Nuclear repulsion energy	206.710169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3089	6.73
2	A₁	3169	3066	4.47
3	A₁	3147	3045	4.20
4	A₁	1623	1570	23.37
5	A₁	1517	1467	2.08
6	A₁	1242	1201	3.99
7	A₁	1096	1060	3.26
8	A₁	1050	1016	7.19
9	A₁	1012	979	4.95
10	A₁	616	596	4.39
11	A₂	1014	981	0.00
12	A₂	902	873	0.00
13	A₂	385	373	0.00
14	B₁	1026	993	0.01
15	B₁	966	935	0.01
16	B₁	768	743	8.78
17	B₁	722	699	62.83
18	B₁	421	407	3.82
19	B₂	3185	3081	23.89
20	B₂	3145	3042	26.98
21	B₂	1619	1567	9.91
22	B₂	1474	1426	25.63
23	B₂	1390	1345	0.14
24	B₂	1283	1241	0.00
25	B₂	1170	1132	2.68
26	B₂	1077	1042	0.07
27	B₂	670	648	0.17

Atom	y (Å)	z (Å)
N1	0.000	1.409
C2	0.000	-1.378
C3	1.141	0.721
C4	-1.141	0.721
C5	1.195	-0.670
C6	-1.195	-0.670
H7	0.000	-2.460
H8	2.056	1.303
H9	-2.056	1.303
H10	2.149	-1.178
H11	-2.149	-1.178

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
N1		2.7875	1.3325	1.3325	2.3976	2.3976	3.8696	2.0590	2.0590	3.3632	3.3632
C2	2.7875		2.3894	2.3894	1.3892	1.3892	1.0821	3.3791	3.3791	2.1582	2.1582
C3	1.3325	2.3894		2.2821	1.3916	2.7184	3.3798	1.0847	3.2499	2.1499	3.7987
C4	1.3325	2.3894	2.2821		2.7184	1.3916	3.3798	3.2499	1.0847	3.7987	2.1499
C5	2.3976	1.3892	1.3916	2.7184		2.3896	2.1528	2.1526	3.8028	1.0811	3.3821
C6	2.3976	1.3892	2.7184	1.3916	2.3896		2.1528	3.8028	2.1526	3.3821	1.0811
H7	3.8696	1.0821	3.3798	3.3798	2.1528	2.1528		4.2886	4.2886	2.5025	2.5025
H8	2.0590	3.3791	1.0847	3.2499	2.1526	3.8028	4.2886		4.1126	2.4828	4.8826
H9	2.0590	3.3791	3.2499	1.0847	3.8028	2.1526	4.2886	4.1126		4.8826	2.4828
H10	3.3632	2.1582	2.1499	3.7987	1.0811	3.3821	2.5025	2.4828	4.8826		4.2979
H11	3.3632	2.1582	3.7987	2.1499	3.3821	1.0811	2.5025	4.8826	2.4828	4.2979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	123.310	N1	C3	H8	116.447
N1	C4	C6	123.310	N1	C4	H9	116.447
C2	C5	C3	118.464	C2	C5	H10	121.272
C2	C6	C4	118.464	C2	C6	H11	121.272
C3	N1	C4	117.808	C3	C5	H10	120.265
C4	C6	H11	120.265	C5	C2	C6	118.645
C5	C2	H7	120.678	C5	C3	H8	120.243
C6	C2	H7	120.678	C6	C4	H9	120.243

All results from a given calculation for C₅H₅N (Pyridine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.368
2	C	-0.462
3	C	-0.497
4	C	-0.497
5	C	-0.092
6	C	-0.092
7	H	0.496
8	H	0.547
9	H	0.547
10	H	0.208
11	H	0.208

<r²>	121.337
(<r²>)^1/2	11.015

All results from a given calculation for C5H5N (Pyridine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅N (Pyridine)