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	hartrees
Energy at 0K	-321.689399
Energy at 298.15K	-321.695796
Nuclear repulsion energy	270.556072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3113	5.39
2	A'	3182	3071	6.30
3	A'	3106	2997	42.46
4	A'	3016	2910	1.80
5	A'	1738	1677	152.38
6	A'	1706	1646	25.22
7	A'	1642	1584	87.90
8	A'	1482	1430	31.83
9	A'	1442	1391	13.50
10	A'	1426	1376	3.84
11	A'	1358	1310	20.67
12	A'	1246	1202	21.54
13	A'	1123	1083	67.09
14	A'	1000	965	1.91
15	A'	943	909	25.53
16	A'	866	836	9.93
17	A'	742	716	12.19
18	A'	601	580	0.14
19	A'	546	527	0.94
20	A'	462	446	2.65
21	A"	3031	2925	2.25
22	A"	1255	1211	0.08
23	A"	1064	1026	0.09
24	A"	1023	987	12.87
25	A"	899	868	29.80
26	A"	817	788	14.92
27	A"	629	607	12.38
28	A"	384	370	1.48
29	A"	322	311	2.67
30	A"	84	81	0.30

Atom	x (Å)	y (Å)	z (Å)
N1	-1.266	0.383	0.000
C2	0.000	1.095	0.000
C3	1.245	0.294	0.000
C4	1.235	-1.043	0.000
C5	-0.056	-1.809	0.000
C6	-1.264	-0.901	0.000
O7	0.004	2.326	0.000
H8	2.165	0.864	0.000
H9	2.159	-1.612	0.000
H10	-0.111	-2.474	0.878
H11	-2.231	-1.407	0.000
H12	-0.111	-2.474	-0.878

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4527	2.5121	2.8786	2.5038	1.2833	2.3218	3.4647	3.9640	3.2036	2.0329	3.2036
C2	1.4527		1.4802	2.4694	2.9051	2.3623	1.2310	2.1775	3.4631	3.6768	3.3519	3.6768
C3	2.5121	1.4802		1.3374	2.4730	2.7784	2.3807	1.0826	2.1144	3.2043	3.8690	3.2043
C4	2.8786	2.4694	1.3374		1.5008	2.5026	3.5871	2.1220	1.0858	2.1509	3.4842	2.1509
C5	2.5038	2.9051	2.4730	1.5008		1.5116	4.1360	3.4755	2.2242	1.1021	2.2115	1.1021
C6	1.2833	2.3623	2.7784	2.5026	1.5116		3.4670	3.8564	3.4966	2.1387	1.0911	2.1387
O7	2.3218	1.2310	2.3807	3.5871	4.1360	3.4670		2.6092	4.4894	4.8807	4.3508	4.8807
H8	3.4647	2.1775	1.0826	2.1220	3.4755	3.8564	2.6092		2.4759	4.1338	4.9475	4.1338
H9	3.9640	3.4631	2.1144	1.0858	2.2242	3.4966	4.4894	2.4759		2.5821	4.3948	2.5821
H10	3.2036	3.6768	3.2043	2.1509	1.1021	2.1387	4.8807	4.1338	2.5821		2.5301	1.7556
H11	2.0329	3.3519	3.8690	3.4842	2.2115	1.0911	4.3508	4.9475	4.3948	2.5301		2.5301
H12	3.2036	3.6768	3.2043	2.1509	1.1021	2.1387	4.8807	4.1338	2.5821	1.7556	2.5301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.858	N1	C2	O7	119.574
N1	C6	C5	127.046	N1	C6	H11	117.549
C2	N1	C6	119.282	C2	C3	C4	122.345
C2	C3	H8	115.479	C3	C2	O7	122.567
C3	C4	C5	121.116	C3	C4	H9	121.168
C4	C3	H8	122.176	C4	C5	C6	112.354
C4	C5	H10	110.513	C4	C5	H12	110.513
C5	C4	H9	117.717	C5	C6	H11	115.405
C6	C5	H10	108.815	C6	C5	H12	108.815
H10	C5	H12	105.585

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: B3LYP/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	-0.503
2	C	0.560
3	C	-0.236
4	C	-0.123
5	C	-0.526
6	C	0.132
7	O	-0.441
8	H	0.216
9	H	0.212
10	H	0.246
11	H	0.218
12	H	0.246

	x	y	z	Total
	1.661	-5.205	0.000	5.463
CHELPG
AIM
ESP

	x	y	z
x	7.439	0.470	0.000
y	0.470	11.989	0.000
z	0.000	0.000	3.515

<r²>	181.213
(<r²>)^1/2	13.462

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)