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	hartrees
Energy at 0K	-323.560988
Energy at 298.15K	-323.567628
HF Energy	-323.560988
Nuclear repulsion energy	274.978225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3464	49.02
2	A'	3233	3120	5.41
3	A'	3216	3104	4.95
4	A'	3200	3088	4.35
5	A'	3169	3058	14.20
6	A'	1774	1712	495.97
7	A'	1659	1601	37.17
8	A'	1577	1522	53.66
9	A'	1489	1437	1.23
10	A'	1448	1397	5.07
11	A'	1379	1331	1.77
12	A'	1238	1194	18.88
13	A'	1217	1174	3.95
14	A'	1156	1115	13.77
15	A'	1104	1066	17.24
16	A'	1019	983	2.59
17	A'	989	955	11.38
18	A'	814	785	6.26
19	A'	604	583	0.51
20	A'	535	516	5.75
21	A'	441	426	6.84
22	A"	1007	971	0.05
23	A"	933	901	0.11
24	A"	862	832	13.45
25	A"	772	745	70.95
26	A"	741	715	0.03
27	A"	707	682	28.75
28	A"	484	467	32.03
29	A"	387	373	1.49
30	A"	173	167	2.25

Atom	x (Å)	y (Å)
N1	-1.137	0.230
C2	0.000	1.070
C3	1.244	0.325
C4	1.267	-1.040
C5	0.065	-1.805
C6	-1.120	-1.131
O7	-0.142	2.286
H8	2.152	0.916
H9	2.221	-1.560
H10	0.080	-2.886
H11	-2.087	-1.619
H12	-2.017	0.729

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4133	2.3828	2.7183	2.3629	1.3616	2.2843	3.3595	3.8048	3.3451	2.0792	1.0119
C2	1.4133		1.4502	2.4610	2.8754	2.4698	1.2245	2.1575	3.4425	3.9569	3.4042	2.0452
C3	2.3828	1.4502		1.3653	2.4347	2.7767	2.4014	1.0832	2.1235	3.4159	3.8576	3.2859
C4	2.7183	2.4610	1.3653		1.4249	2.3883	3.6121	2.1471	1.0866	2.1950	3.4041	3.7299
C5	2.3629	2.8754	2.4347	1.4249		1.3623	4.0962	3.4294	2.1696	1.0815	2.1603	3.2793
C6	1.3616	2.4698	2.7767	2.3883	1.3623		3.5549	3.8597	3.3677	2.1254	1.0837	2.0658
O7	2.2843	1.2245	2.4014	3.6121	4.0962	3.5549		2.6717	4.5142	5.1771	4.3632	2.4371
H8	3.3595	2.1575	1.0832	2.1471	3.4294	3.8597	2.6717		2.4778	4.3304	4.9398	4.1729
H9	3.8048	3.4425	2.1235	1.0866	2.1696	3.3677	4.5142	2.4778		2.5180	4.3085	4.8164
H10	3.3451	3.9569	3.4159	2.1950	1.0815	2.1254	5.1771	4.3304	2.5180		2.5105	4.1793
H11	2.0792	3.4042	3.8576	3.4041	2.1603	1.0837	4.3632	4.9398	4.3085	2.5105		2.3494
H12	1.0119	2.0452	3.2859	3.7299	3.2793	2.0658	2.4371	4.1729	4.8164	4.1793	2.3494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.631	N1	C2	O7	119.822
N1	C6	C5	120.326	N1	C6	H11	116.022
C2	N1	C6	125.755	C2	N1	H12	113.962
C2	C3	C4	121.852	C2	C3	H8	116.029
C3	C2	O7	127.547	C3	C4	C5	121.516
C3	C4	H9	119.584	C4	C3	H8	122.119
C4	C5	C6	117.920	C4	C5	H10	121.671
C5	C4	H9	118.900	C5	C6	H11	123.652
C6	N1	H12	120.283	C6	C5	H10	120.409

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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