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	hartrees
Energy at 0K	-321.535641
Energy at 298.15K	-321.542315
HF Energy	-321.535641
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3409	42.53
2	A'	3201	3147	3.81
3	A'	3194	3140	6.82
4	A'	3158	3104	6.66
5	A'	3136	3083	13.36
6	A'	1708	1679	324.18
7	A'	1618	1591	39.18
8	A'	1534	1508	36.00
9	A'	1472	1447	0.26
10	A'	1433	1408	6.37
11	A'	1395	1371	3.26
12	A'	1242	1221	18.17
13	A'	1228	1207	3.01
14	A'	1131	1112	14.23
15	A'	1080	1061	22.55
16	A'	1006	989	11.46
17	A'	984	968	0.98
18	A'	776	763	6.91
19	A'	612	601	1.74
20	A'	541	532	3.67
21	A'	438	431	5.51
22	A"	1009	992	1.55
23	A"	947	931	0.31
24	A"	873	859	41.44
25	A"	791	778	68.58
26	A"	753	740	11.20
27	A"	717	705	61.90
28	A"	500	491	55.51
29	A"	394	388	0.89
30	A"	180	176	1.88

Atom	x (Å)	y (Å)
N1	-1.156	0.218
C2	0.000	1.083
C3	1.244	0.329
C4	1.281	-1.043
C5	0.080	-1.819
C6	-1.120	-1.153
O7	-0.149	2.323
H8	2.152	0.923
H9	2.241	-1.557
H10	0.107	-2.903
H11	-2.077	-1.669
H12	-2.050	0.712

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4434	2.4022	2.7440	2.3827	1.3716	2.3329	3.3825	3.8333	3.3670	2.1003	1.0213
C2	1.4434		1.4542	2.4818	2.9026	2.5005	1.2487	2.1583	3.4632	3.9870	3.4477	2.0835
C3	2.4022	1.4542		1.3725	2.4430	2.7899	2.4315	1.0854	2.1341	3.4261	3.8755	3.3161
C4	2.7440	2.4818	1.3725		1.4300	2.4037	3.6565	2.1501	1.0894	2.1997	3.4157	3.7651
C5	2.3827	2.9026	2.4430	1.4300		1.3724	4.1477	3.4368	2.1771	1.0844	2.1618	3.3077
C6	1.3716	2.5005	2.7899	2.4037	1.3724		3.6086	3.8752	3.3856	2.1372	1.0872	2.0836
O7	2.3329	1.2487	2.4315	3.6565	4.1477	3.6086		2.6933	4.5569	5.2316	4.4332	2.4922
H8	3.3825	2.1583	1.0854	2.1501	3.4368	3.8752	2.6933		2.4819	4.3382	4.9603	4.2079
H9	3.8333	3.4632	2.1341	1.0894	2.1771	3.3856	4.5569	2.4819		2.5231	4.3195	4.8544
H10	3.3670	3.9870	3.4261	2.1997	1.0844	2.1372	5.2316	4.3382	2.5231		2.5078	4.2092
H11	2.1003	3.4477	3.8755	3.4157	2.1618	1.0872	4.4332	4.9603	4.3195	2.5078		2.3812
H12	1.0213	2.0835	3.3161	3.7651	3.3077	2.0836	2.4922	4.2079	4.8544	4.2092	2.3812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.095	N1	C2	O7	120.452
N1	C6	C5	120.440	N1	C6	H11	116.658
C2	N1	C6	125.511	C2	N1	H12	114.284
C2	C3	C4	122.610	C2	C3	H8	115.749
C3	C2	O7	127.453	C3	C4	C5	121.243
C3	C4	H9	119.794	C4	C3	H8	121.641
C4	C5	C6	118.101	C4	C5	H10	121.414
C5	C4	H9	118.962	C5	C6	H11	122.903
C6	N1	H12	120.205	C6	C5	H10	120.484

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

using model chemistry: B97D3/3-21G

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	-0.737
2	C	0.609
3	C	-0.264
4	C	-0.156
5	C	-0.279
6	C	0.137
7	O	-0.510
8	H	0.217
9	H	0.211
10	H	0.202
11	H	0.234
12	H	0.336

	x	y	z	Total
	-1.325	-3.653	0.000	3.886
CHELPG
AIM
ESP

	x	y	z
x	9.474	0.033	0.000
y	0.033	11.537	0.000
z	0.000	0.000	2.425

<r²>	179.663
(<r²>)^1/2	13.404

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

using model chemistry: B97D3/3-21G

States and conformations

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