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	hartrees
Energy at 0K	-323.449970
Energy at 298.15K	-323.456282
HF Energy	-323.449970
Nuclear repulsion energy	273.157822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3082	4.39
2	A'	3185	3047	7.31
3	A'	3112	2977	36.84
4	A'	3035	2903	3.98
5	A'	1839	1759	322.04
6	A'	1756	1680	88.57
7	A'	1709	1635	46.44
8	A'	1438	1376	1.16
9	A'	1422	1360	48.14
10	A'	1419	1357	45.36
11	A'	1381	1321	4.12
12	A'	1239	1185	62.96
13	A'	1156	1105	35.08
14	A'	1008	964	2.61
15	A'	963	921	17.61
16	A'	899	860	7.10
17	A'	786	751	8.47
18	A'	596	570	0.24
19	A'	550	526	2.30
20	A'	477	456	3.52
21	A"	3061	2927	3.66
22	A"	1215	1162	0.00
23	A"	1045	999	2.35
24	A"	1007	963	10.06
25	A"	881	842	27.61
26	A"	803	768	18.08
27	A"	605	579	6.71
28	A"	374	358	1.96
29	A"	296	283	3.27
30	A"	44	42	0.04

Atom	x (Å)	y (Å)	z (Å)
N1	-1.260	0.401	0.000
C2	0.000	1.075	0.000
C3	1.247	0.283	0.000
C4	1.225	-1.046	0.000
C5	-0.069	-1.780	0.000
C6	-1.259	-0.871	0.000
O7	0.020	2.281	0.000
H8	2.170	0.849	0.000
H9	2.146	-1.620	0.000
H10	-0.140	-2.447	0.869
H11	-2.237	-1.355	0.000
H12	-0.140	-2.447	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4289	2.5093	2.8753	2.4850	1.2718	2.2742	3.4589	3.9602	3.1817	2.0097	3.1817
C2	1.4289		1.4770	2.4495	2.8563	2.3176	1.2055	2.1816	3.4451	3.6310	3.3032	3.6310
C3	2.5093	1.4770		1.3294	2.4472	2.7583	2.3438	1.0830	2.1048	3.1835	3.8497	3.1835
C4	2.8753	2.4495	1.3294		1.4878	2.4896	3.5379	2.1180	1.0852	2.1406	3.4756	2.1406
C5	2.4850	2.8563	2.4472	1.4878		1.4972	4.0617	3.4538	2.2209	1.0982	2.2090	1.0982
C6	1.2718	2.3176	2.7583	2.4896	1.4972		3.4010	3.8359	3.4860	2.1196	1.0917	2.1196
O7	2.2742	1.2055	2.3438	3.5379	4.0617	3.4010		2.5823	4.4420	4.8099	4.2796	4.8099
H8	3.4589	2.1816	1.0830	2.1180	3.4538	3.8359	2.5823		2.4694	4.1183	4.9276	4.1183
H9	3.9602	3.4451	2.1048	1.0852	2.2209	3.4860	4.4420	2.4694		2.5819	4.3909	2.5819
H10	3.1817	3.6310	3.1835	2.1406	1.0982	2.1196	4.8099	4.1183	2.5819		2.5192	1.7388
H11	2.0097	3.3032	3.8497	3.4756	2.2090	1.0917	4.2796	4.9276	4.3909	2.5192		2.5192
H12	3.1817	3.6310	3.1835	2.1406	1.0982	2.1196	4.8099	4.1183	2.5819	1.7388	2.5192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.415	N1	C2	O7	119.124
N1	C6	C5	127.455	N1	C6	H11	116.285
C2	N1	C6	118.100	C2	C3	C4	121.486
C2	C3	H8	116.043	C3	C2	O7	121.461
C3	C4	C5	120.511	C3	C4	H9	120.976
C4	C3	H8	122.472	C4	C5	C6	113.033
C4	C5	H10	110.844	C4	C5	H12	110.844
C5	C4	H9	118.513	C5	C6	H11	116.260
C6	C5	H10	108.532	C6	C5	H12	108.532
H10	C5	H12	104.682

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: wB97X-D/6-311G**

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	-0.293
2	C	0.333
3	C	-0.201
4	C	-0.079
5	C	-0.268
6	C	0.056
7	O	-0.293
8	H	0.137
9	H	0.136
10	H	0.166
11	H	0.140
12	H	0.166

	x	y	z	Total
	1.470	-5.620	0.000	5.809
CHELPG
AIM
ESP

	x	y	z
x	8.262	0.423	0.000
y	0.423	12.762	0.000
z	0.000	0.000	4.809

<r²>	178.054
(<r²>)^1/2	13.344

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)