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	hartrees
Energy at 0K	-323.491097
Energy at 298.15K	-323.497317
HF Energy	-323.491097
Nuclear repulsion energy	271.726382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3086	28.26
2	A'	3172	3061	1.52
3	A'	3132	3022	14.53
4	A'	3016	2910	2.48
5	A'	1783	1721	178.57
6	A'	1688	1629	15.85
7	A'	1615	1558	7.20
8	A'	1419	1369	0.14
9	A'	1401	1352	21.12
10	A'	1361	1313	0.29
11	A'	1321	1275	5.39
12	A'	1238	1195	4.12
13	A'	1215	1172	5.78
14	A'	1028	992	7.93
15	A'	965	931	8.75
16	A'	931	899	5.54
17	A'	741	715	12.46
18	A'	588	567	4.27
19	A'	499	481	14.96
20	A'	441	426	12.79
21	A"	3038	2932	1.17
22	A"	1178	1136	3.59
23	A"	997	962	1.60
24	A"	990	955	0.16
25	A"	873	842	0.13
26	A"	774	746	18.53
27	A"	555	536	6.16
28	A"	433	418	16.02
29	A"	281	271	1.89
30	A"	58	56	5.54

Atom	x (Å)	y (Å)	z (Å)
N1	1.317	-1.021	0.000
C2	1.257	0.260	0.000
C3	0.000	1.063	0.000
C4	-1.296	0.264	0.000
C5	-1.103	-1.219	0.000
C6	0.121	-1.761	0.000
O7	0.028	2.275	0.000
H8	2.184	0.835	0.000
H9	-1.891	0.582	0.868
H10	-1.984	-1.855	0.000
H11	0.267	-2.835	0.000
H12	-1.891	0.582	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2823	2.4649	2.9120	2.4280	1.4062	3.5391	2.0490	3.6896	3.4041	2.0958	3.6896
C2	1.2823		1.4917	2.5537	2.7856	2.3182	2.3604	1.0906	3.2817	3.8697	3.2496	3.2817
C3	2.4649	1.4917		1.5227	2.5347	2.8259	1.2129	2.1953	2.1358	3.5279	3.9071	2.1358
C4	2.9120	2.5537	1.5227		1.4959	2.4713	2.4084	3.5266	1.0994	2.2273	3.4713	1.0994
C5	2.4280	2.7856	2.5347	1.4959		1.3382	3.6732	3.8762	2.1493	1.0858	2.1187	2.1493
C6	1.4062	2.3182	2.8259	2.4713	1.3382		4.0369	3.3159	3.2076	2.1065	1.0845	3.2076
O7	3.5391	2.3604	1.2129	2.4084	3.6732	4.0369		2.5918	2.7030	4.5940	5.1160	2.7030
H8	2.0490	1.0906	2.1953	3.5266	3.8762	3.3159	2.5918		4.1738	4.9601	4.1408	4.1738
H9	3.6896	3.2817	2.1358	1.0994	2.1493	3.2076	2.7030	4.1738		2.5883	4.1339	1.7368
H10	3.4041	3.8697	3.5279	2.2273	1.0858	2.1065	4.5940	4.9601	2.5883		2.4553	2.5883
H11	2.0958	3.2496	3.9071	3.4713	2.1187	1.0845	5.1160	4.1408	4.1339	2.4553		4.1339
H12	3.6896	3.2817	2.1358	1.0994	2.1493	3.2076	2.7030	4.1738	1.7368	2.5883	4.1339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.219	N1	C2	H8	119.198
N1	C6	C5	124.412	N1	C6	H11	113.966
C2	N1	C6	119.073	C2	C3	C4	115.803
C2	C3	O7	121.218	C3	C2	H8	115.583
C3	C4	C5	114.212	C3	C4	H9	107.989
C3	C4	H12	107.989	C4	C3	O7	122.979
C4	C5	C6	121.281	C4	C5	H10	118.383
C5	C4	H9	110.891	C5	C4	H12	110.891
C5	C6	H11	121.623	C6	C5	H10	120.336
H9	C4	H12	104.343

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

using model chemistry: B3LYP/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 (3(4H)-Pyridinone)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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