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	hartrees
Energy at 0K	-321.666962
Energy at 298.15K	-321.673674
Nuclear repulsion energy	274.350939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3439	52.18
2	A'	3196	3131	2.14
3	A'	3184	3120	0.95
4	A'	3168	3103	1.14
5	A'	3139	3076	9.16
6	A'	1739	1704	361.95
7	A'	1654	1620	80.87
8	A'	1592	1559	28.87
9	A'	1484	1454	0.78
10	A'	1436	1407	0.91
11	A'	1376	1348	1.10
12	A'	1283	1257	15.72
13	A'	1215	1190	8.47
14	A'	1158	1134	7.41
15	A'	1104	1082	23.15
16	A'	1033	1013	3.65
17	A'	997	977	8.94
18	A'	830	813	2.50
19	A'	621	609	0.58
20	A'	546	534	5.51
21	A'	442	433	7.78
22	A"	999	979	0.09
23	A"	935	916	1.37
24	A"	862	845	45.27
25	A"	804	787	66.48
26	A"	759	744	38.17
27	A"	714	700	45.15
28	A"	500	490	39.94
29	A"	397	389	0.21
30	A"	182	178	3.40

Atom	x (Å)	y (Å)
N1	-1.139	0.226
C2	0.000	1.057
C3	1.237	0.327
C4	1.269	-1.042
C5	0.072	-1.803
C6	-1.121	-1.134
O7	-0.140	2.301
H8	2.148	0.930
H9	2.233	-1.562
H10	0.091	-2.893
H11	-2.090	-1.640
H12	-2.023	0.743

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4103	2.3789	2.7214	2.3625	1.3599	2.3033	3.3622	3.8167	3.3532	2.0940	1.0233
C2	1.4103		1.4364	2.4523	2.8604	2.4612	1.2521	2.1518	3.4416	3.9513	3.4119	2.0469
C3	2.3789	1.4364		1.3694	2.4280	2.7746	2.4070	1.0923	2.1357	3.4185	3.8653	3.2863
C4	2.7214	2.4523	1.3694		1.4185	2.3918	3.6277	2.1592	1.0954	2.1943	3.4114	3.7439
C5	2.3625	2.8604	2.4280	1.4185		1.3675	4.1092	3.4322	2.1742	1.0909	2.1675	3.2961
C6	1.3599	2.4612	2.7746	2.3918	1.3675		3.5724	3.8665	3.3810	2.1367	1.0928	2.0818
O7	2.3033	1.2521	2.4070	3.6277	4.1092	3.5724		2.6676	4.5339	5.1996	4.3970	2.4438
H8	3.3622	2.1518	1.0923	2.1592	3.4322	3.8665	2.6676		2.4940	4.3418	4.9565	4.1749
H9	3.8167	3.4416	2.1357	1.0954	2.1742	3.3810	4.5339	2.4940		2.5213	4.3230	4.8393
H10	3.3532	3.9513	3.4185	2.1943	1.0909	2.1367	5.1996	4.3418	2.5213		2.5154	4.2058
H11	2.0940	3.4119	3.8653	3.4114	2.1675	1.0928	4.3970	4.9565	4.3230	2.5154		2.3836
H12	1.0233	2.0469	3.2863	3.7439	3.2961	2.0818	2.4438	4.1749	4.8393	4.2058	2.3836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.367	N1	C2	O7	119.673
N1	C6	C5	120.036	N1	C6	H11	116.823
C2	N1	C6	125.342	C2	N1	H12	113.558
C2	C3	C4	121.841	C2	C3	H8	115.970
C3	C2	O7	126.960	C3	C4	C5	121.125
C3	C4	H9	119.693	C4	C3	H8	122.188
C4	C5	C6	118.289	C4	C5	H10	121.413
C5	C4	H9	119.182	C5	C6	H11	123.141
C6	N1	H12	121.100	C6	C5	H10	120.298

All results from a given calculation for C₅H₅NO (2(1H)-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	-0.646
2	C	0.389
3	C	-0.162
4	C	-0.131
5	C	-0.181
6	C	0.089
7	O	-0.418
8	H	0.176
9	H	0.168
10	H	0.168
11	H	0.194
12	H	0.354

	x	y	z	Total
	-1.301	-4.261	0.000	4.455
CHELPG
AIM
ESP

	x	y	z
x	9.841	0.015	0.000
y	0.015	12.148	0.000
z	0.000	0.000	3.001

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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