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	hartrees
Energy at 0K	-322.853403
Energy at 298.15K	-322.859526
HF Energy	-321.647253
Nuclear repulsion energy	271.816013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3080	3.11
2	A	3212	3056	5.94
3	A	3172	3018	23.20
4	A	3116	2965	0.02
5	A	3077	2928	2.99
6	A	1726	1642	126.84
7	A	1669	1588	20.64
8	A	1606	1528	14.08
9	A	1433	1364	22.62
10	A	1416	1347	3.63
11	A	1391	1324	10.90
12	A	1326	1261	12.38
13	A	1272	1210	13.32
14	A	1243	1183	4.29
15	A	1157	1101	6.62
16	A	1033	983	24.97
17	A	1020	971	0.03
18	A	996	948	0.25
19	A	983	936	3.63
20	A	944	898	6.94
21	A	919	874	1.32
22	A	786	748	37.76
23	A	767	729	11.86
24	A	554	527	5.29
25	A	533	507	0.20
26	A	512	487	7.86
27	A	459	437	1.91
28	A	441	420	16.99
29	A	247	235	1.75
30	A	8	8	11.01

Atom	x (Å)	y (Å)	z (Å)
N1	1.204	-1.202	-0.000
C2	-0.246	-1.247	0.000
C3	-1.054	0.036	0.000
C4	-0.295	1.288	0.000
C5	1.052	1.239	-0.000
C6	1.756	-0.042	0.000
O7	-2.278	0.012	-0.000
H8	-0.559	-1.835	0.866
H9	-0.850	2.216	-0.000
H10	1.642	2.147	-0.000
H11	2.841	-0.020	-0.000
H12	-0.559	-1.835	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4513	2.5752	2.9065	2.4456	1.2841	3.6875	2.0638	3.9878	3.3768	2.0187	2.0638
C2	1.4513		1.5163	2.5361	2.8052	2.3370	2.3901	1.0924	3.5157	3.8839	3.3224	1.0924
C3	2.5752	1.5163		1.4645	2.4257	2.8111	1.2240	2.1202	2.1897	3.4239	3.8957	2.1203
C4	2.9065	2.5361	1.4645		1.3480	2.4446	2.3581	3.2518	1.0814	2.1185	3.3982	3.2517
C5	2.4456	2.8052	2.4257	1.3480		1.4619	3.5489	3.5770	2.1387	1.0822	2.1880	3.5769
C6	1.2841	2.3370	2.8111	2.4446	1.4619		4.0341	3.0531	3.4486	2.1917	1.0855	3.0531
O7	3.6875	2.3901	1.2240	2.3581	3.5489	4.0341		2.6678	2.6259	4.4632	5.1191	2.6676
H8	2.0638	1.0924	2.1202	3.2518	3.5770	3.0531	2.6678		4.1528	4.6309	3.9499	1.7330
H9	3.9878	3.5157	2.1897	1.0814	2.1387	3.4486	2.6259	4.1528		2.4933	4.3163	4.1526
H10	3.3768	3.8839	3.4239	2.1185	1.0822	2.1917	4.4632	4.6309	2.4933		2.4768	4.6307
H11	2.0187	3.3224	3.8957	3.3982	2.1880	1.0855	5.1191	3.9499	4.3163	2.4768		3.9499
H12	2.0638	1.0924	2.1203	3.2517	3.5769	3.0531	2.6676	1.7330	4.1526	4.6307	3.9499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.386	N1	C2	H8	107.618
N1	C2	H12	107.618	N1	C6	C5	125.777
N1	C6	H11	116.592	C2	N1	C6	117.248
C2	C3	C4	116.589	C2	C3	O7	121.069
C3	C2	H8	107.621	C3	C2	H12	107.623
C3	C4	C5	119.135	C3	C4	H9	117.867
C4	C3	O7	122.341	C4	C5	C6	120.866
C4	C5	H10	120.932	C5	C4	H9	122.999
C5	C6	H11	117.632	C6	C5	H10	118.202
H8	C2	H12	104.971

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: MP2/Def2TZVPP

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(2H)-Pyridinone)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)