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	hartrees
Energy at 0K	-323.135199
Energy at 298.15K	-323.141405
HF Energy	-322.812559
Nuclear repulsion energy	271.100305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3083	27.29
2	A'	3218	3054	3.14
3	A'	3188	3026	14.05
4	A'	3061	2905	2.70
5	A'	1764	1674	137.08
6	A'	1696	1610	24.56
7	A'	1621	1538	3.12
8	A'	1459	1385	17.83
9	A'	1445	1372	2.49
10	A'	1383	1312	0.91
11	A'	1355	1286	6.36
12	A'	1271	1207	7.91
13	A'	1238	1175	3.49
14	A'	1041	988	9.42
15	A'	975	925	5.43
16	A'	944	896	6.01
17	A'	753	714	11.74
18	A'	591	561	4.13
19	A'	503	477	14.49
20	A'	443	421	13.65
21	A"	3090	2933	1.29
22	A"	1208	1147	3.38
23	A"	988	938	1.78
24	A"	979	929	0.63
25	A"	883	838	0.26
26	A"	770	731	25.55
27	A"	556	528	7.03
28	A"	429	407	17.53
29	A"	278	264	2.20
30	A"	58	55	5.56

Atom	x (Å)	y (Å)	z (Å)
N1	1.321	-1.031	0.000
C2	1.264	0.252	0.000
C3	0.000	1.065	0.000
C4	-1.302	0.273	0.000
C5	-1.111	-1.216	0.000
C6	0.112	-1.769	0.000
O7	0.037	2.283	0.000
H8	2.188	0.832	0.000
H9	-1.888	0.590	0.872
H10	-1.994	-1.848	0.000
H11	0.257	-2.843	0.000
H12	-1.888	0.590	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2836	2.4772	2.9293	2.4386	1.4160	3.5537	2.0549	3.6995	3.4146	2.1018	3.6995
C2	1.2836		1.5031	2.5663	2.7917	2.3255	2.3732	1.0913	3.2881	3.8763	3.2547	3.2881
C3	2.4772	1.5031		1.5239	2.5372	2.8359	1.2185	2.2004	2.1333	3.5303	3.9168	2.1333
C4	2.9293	2.5663	1.5239		1.5019	2.4841	2.4148	3.5346	1.0976	2.2314	3.4850	1.0976
C5	2.4386	2.7917	2.5372	1.5019		1.3420	3.6825	3.8829	2.1515	1.0864	2.1256	2.1515
C6	1.4160	2.3255	2.8359	2.4841	1.3420		4.0523	3.3276	3.2137	2.1084	1.0844	3.2137
O7	3.5537	2.3732	1.2185	2.4148	3.6825	4.0523		2.5945	2.7076	4.6033	5.1310	2.7076
H8	2.0549	1.0913	2.2004	3.5346	3.8829	3.3276	2.5945		4.1754	4.9675	4.1519	4.1754
H9	3.6995	3.2881	2.1333	1.0976	2.1515	3.2137	2.7076	4.1754		2.5918	4.1417	1.7446
H10	3.4146	3.8763	3.5303	2.2314	1.0864	2.1084	4.6033	4.9675	2.5918		2.4618	2.5918
H11	2.1018	3.2547	3.9168	3.4850	2.1256	1.0844	5.1310	4.1519	4.1417	2.4618		4.1417
H12	3.6995	3.2881	2.1333	1.0976	2.1515	3.2137	2.7076	4.1754	1.7446	2.5918	4.1417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.298	N1	C2	H8	119.606
N1	C6	C5	124.280	N1	C6	H11	113.741
C2	N1	C6	118.872	C2	C3	C4	115.945
C2	C3	O7	121.021	C3	C2	H8	115.096
C3	C4	C5	113.969	C3	C4	H9	107.825
C3	C4	H12	107.825	C4	C3	O7	123.034
C4	C5	C6	121.636	C4	C5	H10	118.226
C5	C4	H9	110.765	C5	C4	H12	110.765
C5	C6	H11	121.978	C6	C5	H10	120.138
H9	C4	H12	105.263

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: B2PLYP/6-31G*

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	-0.408
2	C	0.013
3	C	0.458
4	C	-0.420
5	C	-0.143
6	C	0.010
7	O	-0.495
8	H	0.196
9	H	0.216
10	H	0.178
11	H	0.178
12	H	0.216

	x	y	z
x	9.476	0.579	0.000
y	0.579	10.857	0.000
z	0.000	0.000	4.201

<r²>	179.740
(<r²>)^1/2	13.407

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)