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	hartrees
Energy at 0K	-321.695333
Energy at 298.15K	-321.702396
HF Energy	-321.695333
Nuclear repulsion energy	278.321340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3492	83.48
2	A'	3382	3066	5.71
3	A'	3371	3055	3.34
4	A'	3358	3044	1.45
5	A'	3326	3015	11.89
6	A'	1911	1732	907.75
7	A'	1822	1651	56.61
8	A'	1727	1565	82.88
9	A'	1612	1461	6.93
10	A'	1573	1426	17.94
11	A'	1509	1368	4.33
12	A'	1351	1224	11.89
13	A'	1318	1195	33.33
14	A'	1257	1140	26.22
15	A'	1191	1079	21.90
16	A'	1078	977	18.39
17	A'	1060	961	4.99
18	A'	875	793	13.74
19	A'	661	599	0.13
20	A'	589	534	11.68
21	A'	498	452	8.20
22	A"	1130	1025	0.20
23	A"	1083	982	0.00
24	A"	949	860	35.95
25	A"	856	776	71.20
26	A"	811	735	13.34
27	A"	727	659	46.73
28	A"	535	485	47.30
29	A"	414	375	1.84
30	A"	187	170	2.61

Atom	x (Å)	y (Å)
N1	-1.123	0.245
C2	0.000	1.045
C3	1.244	0.317
C4	1.251	-1.023
C5	0.043	-1.779
C6	-1.110	-1.104
O7	-0.130	2.236
H8	2.146	0.893
H9	2.191	-1.539
H10	0.047	-2.848
H11	-2.068	-1.581
H12	-1.984	0.737

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3785	2.3681	2.6910	2.3366	1.3497	2.2250	3.3324	3.7634	3.3073	2.0561	0.9923
C2	1.3785		1.4416	2.4166	2.8248	2.4192	1.1986	2.1515	3.3876	3.8936	3.3423	2.0082
C3	2.3681	1.4416		1.3397	2.4158	2.7502	2.3609	1.0701	2.0831	3.3841	3.8172	3.2560
C4	2.6910	2.4166	1.3397		1.4247	2.3623	3.5397	2.1146	1.0725	2.1868	3.3652	3.6830
C5	2.3366	2.8248	2.4158	1.4247		1.3367	4.0197	3.4003	2.1609	1.0689	2.1207	3.2322
C6	1.3497	2.4192	2.7502	2.3623	1.3367		3.4818	3.8200	3.3296	2.0928	1.0696	2.0388
O7	2.2250	1.1986	2.3609	3.5397	4.0197	3.4818		2.6431	4.4316	5.0879	4.2810	2.3846
H8	3.3324	2.1515	1.0701	2.1146	3.4003	3.8200	2.6431		2.4320	4.2900	4.8864	4.1335
H9	3.7634	3.3876	2.0831	1.0725	2.1609	3.3296	4.4316	2.4320		2.5125	4.2591	4.7555
H10	3.3073	3.8936	3.3841	2.1868	1.0689	2.0928	5.0879	4.2900	2.5125		2.4655	4.1211
H11	2.0561	3.3423	3.8172	3.3652	2.1207	1.0696	4.2810	4.8864	4.2591	2.4655		2.3197
H12	0.9923	2.0082	3.2560	3.6830	3.2322	2.0388	2.3846	4.1335	4.7555	4.1211	2.3197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.199	N1	C2	O7	119.235
N1	C6	C5	120.866	N1	C6	H11	115.910
C2	N1	C6	124.929	C2	N1	H12	114.803
C2	C3	C4	120.615	C2	C3	H8	117.094
C3	C2	O7	126.566	C3	C4	C5	121.801
C3	C4	H9	119.030	C4	C3	H8	122.291
C4	C5	C6	117.590	C4	C5	H10	121.902
C5	C4	H9	119.169	C5	C6	H11	123.225
C6	N1	H12	120.269	C6	C5	H10	120.508

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

using model chemistry: HF/Def2TZVPP

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	-0.253
2	C	0.422
3	C	-0.178
4	C	-0.035
5	C	-0.155
6	C	0.106
7	O	-0.504
8	H	0.104
9	H	0.098
10	H	0.097
11	H	0.098
12	H	0.201

	x	y	z	Total
	-1.194	-4.382	0.000	4.542
CHELPG
AIM
ESP

	x	y	z
x	9.962	-0.057	0.000
y	-0.057	12.085	0.000
z	0.000	0.000	5.522

<r²>	173.655
(<r²>)^1/2	13.178

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

using model chemistry: HF/Def2TZVPP

States and conformations

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