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	hartrees
Energy at 0K	-323.646432
Energy at 298.15K	-323.653169
HF Energy	-323.646432
Nuclear repulsion energy	275.769684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3473	59.66
2	A'	3225	3120	2.82
3	A'	3210	3105	1.72
4	A'	3199	3095	1.44
5	A'	3168	3065	9.84
6	A'	1740	1684	660.00
7	A'	1660	1606	47.77
8	A'	1580	1528	49.29
9	A'	1492	1443	1.28
10	A'	1456	1408	7.70
11	A'	1391	1346	2.93
12	A'	1239	1198	23.91
13	A'	1224	1184	6.13
14	A'	1166	1128	20.64
15	A'	1111	1075	16.03
16	A'	1019	986	5.11
17	A'	1004	972	13.35
18	A'	819	792	9.63
19	A'	619	599	0.63
20	A'	549	531	7.42
21	A'	458	443	6.39
22	A"	1018	985	0.12
23	A"	962	931	0.02
24	A"	866	838	16.61
25	A"	780	754	64.32
26	A"	745	721	2.49
27	A"	707	684	45.34
28	A"	495	479	35.75
29	A"	394	381	1.27
30	A"	174	168	3.09

Atom	x (Å)	y (Å)
N1	-1.137	0.232
C2	0.000	1.063
C3	1.243	0.323
C4	1.262	-1.036
C5	0.062	-1.797
C6	-1.118	-1.127
O7	-0.135	2.278
H8	2.150	0.909
H9	2.212	-1.555
H10	0.076	-2.875
H11	-2.081	-1.617
H12	-2.015	0.729

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4077	2.3814	2.7135	2.3565	1.3590	2.2781	3.3553	3.7959	3.3352	2.0759	1.0093
C2	1.4077		1.4464	2.4492	2.8603	2.4585	1.2228	2.1551	3.4274	3.9382	3.3924	2.0426
C3	2.3814	1.4464		1.3594	2.4270	2.7708	2.3916	1.0797	2.1135	3.4041	3.8483	3.2833
C4	2.7135	2.4492	1.3594		1.4214	2.3822	3.5966	2.1383	1.0824	2.1880	3.3930	3.7225
C5	2.3565	2.8603	2.4270	1.4214		1.3570	4.0798	3.4181	2.1641	1.0779	2.1499	3.2701
C6	1.3590	2.4585	2.7708	2.3822	1.3570		3.5441	3.8502	3.3578	2.1171	1.0800	2.0611
O7	2.2781	1.2228	2.3916	3.5966	4.0798	3.5441		2.6630	4.4946	5.1572	4.3539	2.4365
H8	3.3553	2.1551	1.0797	2.1383	3.4181	3.8502	2.6630		2.4652	4.3149	4.9271	4.1687
H9	3.7959	3.4274	2.1135	1.0824	2.1641	3.3578	4.4946	2.4652		2.5108	4.2933	4.8049
H10	3.3352	3.9382	3.4041	2.1880	1.0779	2.1171	5.1572	4.3149	2.5108		2.4969	4.1666
H11	2.0759	3.3924	3.8483	3.3930	2.1499	1.0800	4.3539	4.9271	4.2933	2.4969		2.3465
H12	1.0093	2.0426	3.2833	3.7225	3.2701	2.0611	2.4365	4.1687	4.8049	4.1666	2.3465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.089	N1	C2	O7	119.838
N1	C6	C5	120.375	N1	C6	H11	116.202
C2	N1	C6	125.381	C2	N1	H12	114.355
C2	C3	C4	121.567	C2	C3	H8	116.359
C3	C2	O7	127.073	C3	C4	C5	121.549
C3	C4	H9	119.461	C4	C3	H8	122.074
C4	C5	C6	118.039	C4	C5	H10	121.591
C5	C4	H9	118.990	C5	C6	H11	123.423
C6	N1	H12	120.265	C6	C5	H10	120.369

All results from a given calculation for C₅H₅NO (2(1H)-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 (2(1H)-Pyridinone)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)