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	hartrees
Energy at 0K	-322.662929
Energy at 298.15K
HF Energy	-321.618565
Nuclear repulsion energy	271.533396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3086	19.42
2	A'	3226	3058	1.14
3	A'	3189	3023	10.00
4	A'	3074	2914	2.65
5	A'	1721	1631	99.65
6	A'	1668	1581	19.48
7	A'	1586	1504	0.98
8	A'	1435	1360	0.09
9	A'	1424	1350	21.68
10	A'	1379	1307	0.73
11	A'	1349	1279	8.64
12	A'	1266	1200	7.37
13	A'	1232	1168	2.42
14	A'	1035	981	13.10
15	A'	971	921	3.12
16	A'	939	890	4.79
17	A'	753	714	11.12
18	A'	585	554	4.17
19	A'	503	476	12.41
20	A'	445	422	12.91
21	A"	3115	2953	0.26
22	A"	1175	1114	3.18
23	A"	934	885	0.09
24	A"	871	826	1.03
25	A"	827	784	1.16
26	A"	716	679	35.13
27	A"	512	485	4.64
28	A"	349	331	16.09
29	A"	223	211	2.20
30	A"	101i	96i	4.84

Atom	x (Å)	y (Å)	z (Å)
N1	1.321	-1.035	0.000
C2	1.260	0.246	0.000
C3	0.000	1.062	0.000
C4	-1.297	0.277	0.000
C5	-1.112	-1.208	0.000
C6	0.107	-1.763	0.000
O7	0.040	2.278	0.000
H8	2.184	0.823	0.000
H9	-1.875	0.594	0.874
H10	-1.993	-1.839	0.000
H11	0.245	-2.836	0.000
H12	-1.875	0.594	-0.874

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2823	2.4784	2.9281	2.4384	1.4154	3.5523	2.0481	3.6915	3.4099	2.0981	3.6915
C2	1.2823		1.5017	2.5579	2.7824	2.3169	2.3709	1.0885	3.2733	3.8641	3.2451	3.2733
C3	2.4784	1.5017		1.5165	2.5282	2.8279	1.2167	2.1968	2.1208	3.5197	3.9059	2.1208
C4	2.9281	2.5579	1.5165		1.4968	2.4770	2.4069	3.5234	1.0942	2.2270	3.4737	1.0942
C5	2.4384	2.7824	2.5282	1.4968		1.3392	3.6719	3.8708	2.1434	1.0837	2.1184	2.1434
C6	1.4154	2.3169	2.8279	2.4770	1.3392		4.0424	3.3165	3.2014	2.1017	1.0812	3.2014
O7	3.5523	2.3709	1.2167	2.4069	3.6719	4.0424		2.5916	2.6955	4.5914	5.1184	2.6955
H8	2.0481	1.0885	2.1968	3.5234	3.8708	3.3165	2.5916		4.1578	4.9525	4.1406	4.1578
H9	3.6915	3.2733	2.1208	1.0942	2.1434	3.2014	2.6955	4.1578		2.5873	4.1254	1.7470
H10	3.4099	3.8641	3.5197	2.2270	1.0837	2.1017	4.5914	4.9525	2.5873		2.4499	2.5873
H11	2.0981	3.2451	3.9059	3.4737	2.1184	1.0812	5.1184	4.1406	4.1254	2.4499		4.1254
H12	3.6915	3.2733	2.1208	1.0942	2.1434	3.2014	2.6955	4.1578	1.7470	2.5873	4.1254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.621	N1	C2	H8	119.293
N1	C6	C5	124.530	N1	C6	H11	113.686
C2	N1	C6	118.291	C2	C3	C4	115.875
C2	C3	O7	121.065	C3	C2	H8	115.086
C3	C4	C5	114.070	C3	C4	H9	107.548
C3	C4	H12	107.548	C4	C3	O7	123.060
C4	C5	C6	121.611	C4	C5	H10	118.430
C5	C4	H9	110.672	C5	C4	H12	110.672
C5	C6	H11	121.784	C6	C5	H10	119.958
H9	C4	H12	105.941

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: MP2/TZVP

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(4H)-Pyridinone)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)