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	hartrees
Energy at 0K	-323.182445
Energy at 298.15K	-323.189067
HF Energy	-322.859218
Nuclear repulsion energy	274.663107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3429	58.64
2	A'	3272	3105	5.30
3	A'	3260	3094	3.67
4	A'	3250	3085	2.65
5	A'	3219	3055	12.38
6	A'	1793	1702	484.46
7	A'	1687	1601	50.67
8	A'	1608	1526	46.90
9	A'	1516	1439	1.45
10	A'	1474	1399	3.79
11	A'	1407	1336	1.10
12	A'	1269	1204	16.63
13	A'	1242	1179	9.15
14	A'	1185	1125	14.81
15	A'	1123	1066	18.74
16	A'	1033	981	2.32
17	A'	1005	954	12.90
18	A'	829	787	6.76
19	A'	619	588	0.42
20	A'	548	520	5.74
21	A'	453	430	7.28
22	A"	986	936	0.11
23	A"	915	869	0.01
24	A"	848	804	14.62
25	A"	764	725	98.36
26	A"	726	689	10.99
27	A"	693	657	21.66
28	A"	481	457	39.43
29	A"	386	366	2.29
30	A"	173	164	1.69

Atom	x (Å)	y (Å)
N1	-1.138	0.247
C2	0.000	1.071
C3	1.248	0.309
C4	1.262	-1.054
C5	0.043	-1.810
C6	-1.132	-1.124
O7	-0.106	2.294
H8	2.158	0.898
H9	2.208	-1.588
H10	0.053	-2.892
H11	-2.106	-1.602
H12	-2.017	0.750

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4054	2.3875	2.7299	2.3719	1.3715	2.2926	3.3600	3.8166	3.3574	2.0867	1.0129
C2	1.4054		1.4623	2.4714	2.8815	2.4705	1.2274	2.1650	3.4565	3.9633	3.4030	2.0427
C3	2.3875	1.4623		1.3635	2.4384	2.7792	2.4025	1.0833	2.1265	3.4170	3.8607	3.2953
C4	2.7299	2.4714	1.3635		1.4344	2.3951	3.6165	2.1477	1.0868	2.1994	3.4120	3.7426
C5	2.3719	2.8815	2.4384	1.4344		1.3604	4.1067	3.4361	2.1768	1.0818	2.1587	3.2862
C6	1.3715	2.4705	2.7792	2.3951	1.3604		3.5692	3.8621	3.3725	2.1283	1.0844	2.0732
O7	2.2926	1.2274	2.4025	3.6165	4.1067	3.5692		2.6599	4.5194	5.1882	4.3792	2.4568
H8	3.3600	2.1650	1.0833	2.1477	3.4361	3.8621	2.6599		2.4862	4.3346	4.9426	4.1779
H9	3.8166	3.4565	2.1265	1.0868	2.1768	3.3725	4.5194	2.4862		2.5184	4.3142	4.8293
H10	3.3574	3.9633	3.4170	2.1994	1.0818	2.1283	5.1882	4.3346	2.5184		2.5155	4.1897
H11	2.0867	3.4030	3.8607	3.4120	2.1587	1.0844	4.3792	4.9426	4.3142	2.5155		2.3538
H12	1.0129	2.0427	3.2953	3.7426	3.2862	2.0732	2.4568	4.1779	4.8293	4.1897	2.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.705	N1	C2	O7	120.950
N1	C6	C5	120.510	N1	C6	H11	115.867
C2	N1	C6	125.655	C2	N1	H12	114.298
C2	C3	C4	121.951	C2	C3	H8	115.722
C3	C2	O7	126.345	C3	C4	C5	121.248
C3	C4	H9	119.995	C4	C3	H8	122.327
C4	C5	C6	117.931	C4	C5	H10	121.234
C5	C4	H9	118.757	C5	C6	H11	123.624
C6	N1	H12	120.048	C6	C5	H10	120.835

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

using model chemistry: B2PLYP/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	-0.716
2	C	0.681
3	C	-0.268
4	C	-0.100
5	C	-0.245
6	C	0.126
7	O	-0.587
8	H	0.186
9	H	0.180
10	H	0.175
11	H	0.197
12	H	0.372

	x	y	z
x	9.740	0.025	0.000
y	0.025	11.919	0.000
z	0.000	0.000	3.294

<r²>	177.118
(<r²>)^1/2	13.309

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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