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	hartrees
Energy at 0K	-248.207158
Energy at 298.15K	-248.213193
HF Energy	-248.207158
Nuclear repulsion energy	205.845434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3094	12.09
2	A₁	3119	3071	4.26
3	A₁	3093	3045	7.00
4	A₁	1581	1557	20.91
5	A₁	1478	1455	1.36
6	A₁	1215	1196	3.54
7	A₁	1072	1055	2.64
8	A₁	1032	1016	6.76
9	A₁	986	971	5.07
10	A₁	605	596	4.07
11	A₂	974	959	0.00
12	A₂	871	858	0.00
13	A₂	363	358	0.00
14	B₁	988	973	0.00
15	B₁	932	918	0.03
16	B₁	744	733	4.52
17	B₁	697	686	63.80
18	B₁	404	398	3.43
19	B₂	3133	3085	35.51
20	B₂	3090	3043	34.76
21	B₂	1576	1552	8.69
22	B₂	1439	1417	23.48
23	B₂	1356	1335	0.02
24	B₂	1278	1258	0.31
25	B₂	1148	1131	2.09
26	B₂	1054	1038	0.08
27	B₂	656	646	0.15

Atom	y (Å)	z (Å)
N1	0.000	1.421
C2	0.000	-1.385
C3	1.144	0.722
C4	-1.144	0.722
C5	1.198	-0.673
C6	-1.198	-0.673
H7	0.000	-2.471
H8	2.062	1.307
H9	-2.062	1.307
H10	2.156	-1.183
H11	-2.156	-1.183

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
N1		2.8060	1.3403	1.3403	2.4122	2.4122	3.8922	2.0648	2.0648	3.3811	3.3811
C2	2.8060		2.3973	2.3973	1.3937	1.3937	1.0862	3.3912	3.3912	2.1657	2.1657
C3	1.3403	2.3973		2.2871	1.3957	2.7254	3.3917	1.0890	3.2583	2.1576	3.8103
C4	1.3403	2.3973	2.2871		2.7254	1.3957	3.3917	3.2583	1.0890	3.8103	2.1576
C5	2.4122	1.3937	1.3957	2.7254		2.3959	2.1609	2.1605	3.8140	1.0858	3.3929
C6	2.4122	1.3937	2.7254	1.3957	2.3959		2.1609	3.8140	2.1605	3.3929	1.0858
H7	3.8922	1.0862	3.3917	3.3917	2.1609	2.1609		4.3046	4.3046	2.5116	2.5116
H8	2.0648	3.3912	1.0890	3.2583	2.1605	3.8140	4.3046		4.1233	2.4926	4.8985
H9	2.0648	3.3912	3.2583	1.0890	3.8140	2.1605	4.3046	4.1233		4.8985	2.4926
H10	3.3811	2.1657	2.1576	3.8103	1.0858	3.3929	2.5116	2.4926	4.8985		4.3126
H11	3.3811	2.1657	3.8103	2.1576	3.3929	1.0858	2.5116	4.8985	2.4926	4.3126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	123.673	N1	C3	H8	116.026
N1	C4	C6	123.673	N1	C4	H9	116.026
C2	C5	C3	118.501	C2	C5	H10	121.220
C2	C6	C4	118.501	C2	C6	H11	121.220
C3	N1	C4	117.122	C3	C5	H10	120.279
C4	C6	H11	120.279	C5	C2	C6	118.531
C5	C2	H7	120.735	C5	C3	H8	120.301
C6	C2	H7	120.735	C6	C4	H9	120.301

All results from a given calculation for C₅H₅N (Pyridine)

using model chemistry: B97D3/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	-0.379
2	C	-0.462
3	C	-0.385
4	C	-0.385
5	C	0.013
6	C	0.013
7	H	0.479
8	H	0.415
9	H	0.415
10	H	0.139
11	H	0.139

<r²>	122.063
(<r²>)^1/2	11.048

All results from a given calculation for C5H5N (Pyridine)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅N (Pyridine)