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	hartrees
Energy at 0K	-57.024454
Energy at 298.15K	-57.030729
Nuclear repulsion energy	137.976621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3083	6.74
2	A'	3178	3042	10.41
3	A'	3156	3021	25.43
4	A'	3047	2917	8.86
5	A'	1790	1714	281.36
6	A'	1728	1654	28.33
7	A'	1699	1626	6.17
8	A'	1422	1361	4.64
9	A'	1409	1349	32.60
10	A'	1378	1319	9.01
11	A'	1340	1283	2.16
12	A'	1275	1221	10.62
13	A'	1143	1094	1.61
14	A'	1036	992	15.25
15	A'	950	909	12.02
16	A'	901	863	6.37
17	A'	772	739	5.55
18	A'	554	530	3.85
19	A'	500	479	7.94
20	A'	424	406	18.25
21	A"	3073	2942	7.27
22	A"	1235	1183	0.01
23	A"	1033	988	0.85
24	A"	992	950	27.48
25	A"	927	888	1.03
26	A"	816	781	28.46
27	A"	583	558	13.42
28	A"	363	347	13.55
29	A"	307	294	7.65
30	A"	117	112	0.25

Atom	x (Å)	y (Å)	z (Å)
N1	-1.285	-1.057	0.000
C2	-1.243	0.229	0.000
C3	0.000	1.102	0.000
C4	1.287	0.367	0.000
C5	1.261	-0.999	0.000
C6	-0.028	-1.779	0.000
O7	-0.100	2.331	0.000
H8	-2.193	0.786	0.000
H9	2.215	0.944	0.000
H10	2.192	-1.578	0.000
H11	-0.042	-2.462	0.872
H12	-0.042	-2.462	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2866	2.5122	2.9397	2.5463	1.4492	3.5892	2.0548	4.0316	3.5153	2.0686	2.0686
C2	1.2866		1.5191	2.5341	2.7893	2.3471	2.3929	1.1010	3.5317	3.8813	3.0735	3.0735
C3	2.5122	1.5191		1.4822	2.4508	2.8813	1.2332	2.2154	2.2210	3.4621	3.6698	3.6698
C4	2.9397	2.5341	1.4822		1.3667	2.5172	2.4046	3.5050	1.0930	2.1451	3.2455	3.2455
C5	2.5463	2.7893	2.4508	1.3667		1.5067	3.5980	3.8881	2.1652	1.0959	2.1445	2.1445
C6	1.4492	2.3471	2.8813	2.5172	1.5067		4.1110	3.3566	3.5284	2.2292	1.1076	1.1076
O7	3.5892	2.3929	1.2332	2.4046	3.5980	4.1110		2.6012	2.6990	4.5314	4.8727	4.8727
H8	2.0548	1.1010	2.2154	3.5050	3.8881	3.3566	2.6012		4.4109	4.9814	3.9924	3.9924
H9	4.0316	3.5317	2.2210	1.0930	2.1652	3.5284	2.6990	4.4109		2.5221	4.1787	4.1787
H10	3.5153	3.8813	3.4621	2.1451	1.0959	2.2292	4.5314	4.9814	2.5221		2.5560	2.5560
H11	2.0686	3.0735	3.6698	3.2455	2.1445	1.1076	4.8727	3.9924	4.1787	2.5560		1.7431
H12	2.0686	3.0735	3.6698	3.2455	2.1445	1.1076	4.8727	3.9924	4.1787	2.5560	1.7431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.923	N1	C2	H8	118.560
N1	C6	C5	118.944	N1	C6	H11	107.248
N1	C6	H12	107.248	C2	N1	C6	118.045
C2	C3	C4	115.195	C2	C3	O7	120.426
C3	N1	H8	56.982	C3	C4	C5	118.633
C3	C4	H9	118.401	C4	C3	O7	124.379
C4	C5	C6	122.260	C4	C5	H10	120.763
C5	C4	H9	122.966	C5	C6	H11	109.277
C5	C6	H12	109.277	C6	C5	H10	116.977
H11	C6	H12	103.785

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

using model chemistry: B1B95/CEP-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	0.369
2	C	-0.669
3	C	0.032
4	C	-0.285
5	C	-0.259
6	C	-0.307
7	O	-0.061
8	H	0.228
9	H	0.319
10	H	0.284
11	H	0.175
12	H	0.175

	x	y	z	Total
	2.092	-3.286	0.000	3.896
CHELPG
AIM
ESP

	x	y	z
x	8.310	-0.621	0.000
y	-0.621	12.918	0.000
z	0.000	0.000	4.631

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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