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	hartrees
Energy at 0K	-323.597953
Energy at 298.15K	-323.604386
HF Energy	-323.597953
Nuclear repulsion energy	272.182057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3084	4.32
2	A'	3145	3043	10.24
3	A'	3113	3011	19.05
4	A'	2998	2901	5.38
5	A'	1733	1677	280.68
6	A'	1694	1639	22.80
7	A'	1666	1612	12.36
8	A'	1422	1376	12.65
9	A'	1421	1375	19.12
10	A'	1372	1327	2.59
11	A'	1346	1303	3.04
12	A'	1282	1240	13.75
13	A'	1165	1127	3.18
14	A'	1017	984	7.99
15	A'	971	940	19.48
16	A'	886	857	7.37
17	A'	764	739	7.45
18	A'	574	555	6.17
19	A'	523	506	8.27
20	A'	446	432	19.02
21	A"	3004	2907	1.92
22	A"	1245	1204	0.18
23	A"	1039	1006	1.05
24	A"	995	962	19.40
25	A"	942	912	0.32
26	A"	817	790	20.79
27	A"	591	572	9.99
28	A"	379	366	11.43
29	A"	326	315	10.65
30	A"	115	112	0.76

Atom	x (Å)	y (Å)	z (Å)
N1	-1.273	-1.031	0.000
C2	-1.235	0.239	0.000
C3	0.000	1.084	0.000
C4	1.264	0.349	0.000
C5	1.245	-0.987	0.000
C6	-0.025	-1.764	0.000
O7	-0.083	2.300	0.000
H8	-2.173	0.792	0.000
H9	2.180	0.925	0.000
H10	2.168	-1.556	0.000
H11	-0.046	-2.440	0.863
H12	-0.046	-2.440	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2708	2.4683	2.8886	2.5185	1.4475	3.5372	2.0328	3.9687	3.4808	2.0585	2.0585
C2	1.2708		1.4964	2.5022	2.7667	2.3404	2.3610	1.0883	3.4838	3.8478	3.0561	3.0561
C3	2.4683	1.4964		1.4623	2.4159	2.8475	1.2193	2.1924	2.1863	3.4160	3.6286	3.6286
C4	2.8886	2.5022	1.4623		1.3361	2.4751	2.3713	3.4657	1.0817	2.1088	3.2007	3.2007
C5	2.5185	2.7667	2.4159	1.3361		1.4886	3.5452	3.8529	2.1278	1.0845	2.1273	2.1273
C6	1.4475	2.3404	2.8475	2.4751	1.4886		4.0643	3.3385	3.4769	2.2024	1.0971	1.0971
O7	3.5372	2.3610	1.2193	2.3713	3.5452	4.0643		2.5771	2.6492	4.4655	4.8187	4.8187
H8	2.0328	1.0883	2.1924	3.4657	3.8529	3.3385	2.5771		4.3554	4.9351	3.9643	3.9643
H9	3.9687	3.4838	2.1863	1.0817	2.1278	3.4769	2.6492	4.3554		2.4807	4.1261	4.1261
H10	3.4808	3.8478	3.4160	2.1088	1.0845	2.2024	4.4655	4.9351	2.4807		2.5355	2.5355
H11	2.0585	3.0561	3.6286	3.2007	2.1273	1.0971	4.8187	3.9643	4.1261	2.5355		1.7268
H12	2.0585	3.0561	3.6286	3.2007	2.1273	1.0971	4.8187	3.9643	4.1261	2.5355	1.7268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.059	N1	C2	H8	118.810
N1	C6	C5	118.124	N1	C6	H11	107.183
N1	C6	H12	107.183	C2	N1	C6	118.709
C2	C3	C4	115.490	C2	C3	O7	120.433
C3	N1	H8	57.323	C3	C4	C5	119.320
C3	C4	H9	117.722	C4	C3	O7	124.076
C4	C5	C6	122.297	C4	C5	H10	120.846
C5	C4	H9	122.959	C5	C6	H11	109.785
C5	C6	H12	109.785	C6	C5	H10	116.857
H11	C6	H12	103.802

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: B3LYP/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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All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)