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	hartrees
Energy at 0K	-321.707065
Energy at 298.15K	-321.713104
Nuclear repulsion energy	272.415002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3083	2.20
2	A	3112	3054	9.16
3	A	3065	3008	26.23
4	A	2988	2932	0.31
5	A	2962	2906	2.47
6	A	1762	1729	171.40
7	A	1696	1664	14.11
8	A	1625	1594	10.63
9	A	1402	1375	22.33
10	A	1369	1344	1.37
11	A	1331	1306	30.72
12	A	1292	1268	13.07
13	A	1238	1215	6.48
14	A	1186	1164	3.37
15	A	1120	1099	5.65
16	A	1040	1021	31.16
17	A	993	975	0.17
18	A	977	959	0.31
19	A	962	944	1.97
20	A	933	916	13.58
21	A	896	879	3.94
22	A	771	757	9.94
23	A	761	747	30.81
24	A	549	539	5.82
25	A	515	506	0.94
26	A	510	500	10.41
27	A	442	434	2.72
28	A	428	420	15.34
29	A	253	248	4.20
30	A	29	28	14.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.187	-1.199	0.000
C2	-0.243	-1.234	-0.000
C3	-1.053	0.041	-0.000
C4	-0.288	1.280	-0.000
C5	1.062	1.227	0.000
C6	1.753	-0.048	-0.000
O7	-2.278	0.020	0.000
H8	-0.570	-1.848	0.865
H9	-0.854	2.219	0.000
H10	1.666	2.143	0.000
H11	2.855	-0.034	0.000
H12	-0.570	-1.848	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4300	2.5607	2.8848	2.4293	1.2826	3.6728	2.0630	3.9811	3.3763	2.0345	2.0630
C2	1.4300		1.5111	2.5147	2.7852	2.3213	2.3903	1.1105	3.5070	3.8793	3.3218	1.1105
C3	2.5607	1.5111		1.4565	2.4246	2.8075	1.2246	2.1338	2.1873	3.4372	3.9089	2.1338
C4	2.8848	2.5147	1.4565		1.3503	2.4348	2.3556	3.2583	1.0963	2.1361	3.4064	3.2583
C5	2.4293	2.7852	2.4246	1.3503		1.4503	3.5508	3.5870	2.1569	1.0978	2.1924	3.5870
C6	1.2826	2.3213	2.8075	2.4348	1.4503		4.0310	3.0632	3.4545	2.1928	1.1022	3.0632
O7	3.6728	2.3903	1.2246	2.3556	3.5508	4.0310		2.6750	2.6204	4.4793	5.1329	2.6751
H8	2.0630	1.1105	2.1338	3.2583	3.5870	3.0632	2.6750		4.1683	4.6561	3.9708	1.7309
H9	3.9811	3.5070	2.1873	1.0963	2.1569	3.4545	2.6204	4.1683		2.5211	4.3394	4.1683
H10	3.3763	3.8793	3.4372	2.1361	1.0978	2.1928	4.4793	4.6561	2.5211		2.4804	4.6561
H11	2.0345	3.3218	3.9089	3.4064	2.1924	1.1022	5.1329	3.9708	4.3394	2.4804		3.9708
H12	2.0630	1.1105	2.1338	3.2583	3.5870	3.0632	2.6751	1.7309	4.1683	4.6561	3.9708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.041	N1	C2	H8	107.933
N1	C2	H12	107.933	N1	C6	C5	125.358
N1	C6	H11	116.902	C2	N1	C6	117.581
C2	C3	C4	115.847	C2	C3	O7	121.438
C3	C2	H8	107.988	C3	C2	H12	107.987
C3	C4	C5	119.447	C3	C4	H9	117.221
C4	C3	O7	122.715	C4	C5	C6	120.726
C4	C5	H10	121.173	C5	C4	H9	123.332
C5	C6	H11	117.740	C6	C5	H10	118.101
H8	C2	H12	102.400

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: LSDA/6-31G*

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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Number	Element	Mulliken
1	N	-0.290
2	C	-0.373
3	C	0.369
4	C	-0.151
5	C	-0.147
6	C	-0.010
7	O	-0.423
8	H	0.243
9	H	0.185
10	H	0.179
11	H	0.174
12	H	0.243

	x	y	z	Total
	2.247	1.463	-0.000	2.682
CHELPG
AIM
ESP

	x	y	z
x	11.542	0.472	0.000
y	0.472	9.624	0.000
z	0.000	0.000	4.249

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)