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	hartrees
Energy at 0K	-323.509710
Energy at 298.15K	-323.515851
HF Energy	-323.509710
Nuclear repulsion energy	271.397626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3084	32.79
2	A'	3169	3058	2.88
3	A'	3132	3022	17.50
4	A'	3018	2912	2.82
5	A'	1756	1695	171.02
6	A'	1676	1617	16.97
7	A'	1595	1539	7.36
8	A'	1419	1369	0.26
9	A'	1407	1358	20.09
10	A'	1358	1310	0.26
11	A'	1318	1271	5.50
12	A'	1236	1193	4.94
13	A'	1212	1170	5.31
14	A'	1024	989	8.25
15	A'	961	927	7.18
16	A'	928	896	5.80
17	A'	739	713	12.07
18	A'	580	559	3.95
19	A'	491	473	15.04
20	A'	428	413	12.95
21	A"	3043	2937	1.58
22	A"	1174	1133	3.78
23	A"	992	957	1.51
24	A"	985	950	0.29
25	A"	868	838	0.20
26	A"	765	739	20.48
27	A"	547	528	6.30
28	A"	414	400	14.81
29	A"	272	263	1.68
30	A"	53	51	5.76

Atom	x (Å)	y (Å)	z (Å)
N1	1.320	-1.024	0.000
C2	1.256	0.261	0.000
C3	0.000	1.061	0.000
C4	-1.297	0.264	0.000
C5	-1.105	-1.219	0.000
C6	0.122	-1.762	0.000
O7	0.028	2.279	0.000
H8	2.184	0.834	0.000
H9	-1.891	0.581	0.869
H10	-1.986	-1.855	0.000
H11	0.269	-2.836	0.000
H12	-1.891	0.581	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2871	2.4684	2.9175	2.4329	1.4071	3.5474	2.0497	3.6941	3.4090	2.0946	3.6941
C2	1.2871		1.4893	2.5534	2.7867	2.3191	2.3625	1.0905	3.2809	3.8716	3.2507	3.2809
C3	2.4684	1.4893		1.5226	2.5341	2.8255	1.2183	2.1954	2.1363	3.5282	3.9069	2.1363
C4	2.9175	2.5534	1.5226		1.4959	2.4734	2.4118	3.5273	1.0994	2.2281	3.4738	1.0994
C5	2.4329	2.7867	2.5341	1.4959		1.3411	3.6774	3.8772	2.1481	1.0865	2.1221	2.1481
C6	1.4071	2.3191	2.8255	2.4734	1.3411		4.0420	3.3154	3.2086	2.1099	1.0847	3.2086
O7	3.5474	2.3625	1.2183	2.4118	3.6774	4.0420		2.5950	2.7063	4.5986	5.1213	2.7063
H8	2.0497	1.0905	2.1954	3.5273	3.8772	3.3154	2.5950		4.1744	4.9618	4.1400	4.1744
H9	3.6941	3.2809	2.1363	1.0994	2.1481	3.2086	2.7063	4.1744		2.5878	4.1353	1.7385
H10	3.4090	3.8716	3.5282	2.2281	1.0865	2.1099	4.5986	4.9618	2.5878		2.4599	2.5878
H11	2.0946	3.2507	3.9069	3.4738	2.1221	1.0847	5.1213	4.1400	4.1353	2.4599		4.1353
H12	3.6941	3.2809	2.1363	1.0994	2.1481	3.2086	2.7063	4.1744	1.7385	2.5878	4.1353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.355	N1	C2	H8	118.870
N1	C6	C5	124.546	N1	C6	H11	113.774
C2	N1	C6	118.743	C2	C3	C4	115.933
C2	C3	O7	121.185	C3	C2	H8	115.774
C3	C4	C5	114.176	C3	C4	H9	108.038
C3	C4	H12	108.038	C4	C3	O7	122.882
C4	C5	C6	121.245	C4	C5	H10	118.404
C5	C4	H9	110.797	C5	C4	H12	110.797
C5	C6	H11	121.679	C6	C5	H10	120.350
H9	C4	H12	104.491

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

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

States and conformations

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