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	hartrees
Energy at 0K	-319.770807
Energy at 298.15K	-319.778068
Nuclear repulsion energy	276.924548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3432	90.52
2	A'	3422	3099	3.83
3	A'	3416	3094	3.65
4	A'	3392	3072	1.86
5	A'	3365	3047	9.57
6	A'	1903	1724	611.60
7	A'	1823	1651	68.81
8	A'	1724	1561	71.72
9	A'	1618	1465	1.47
10	A'	1581	1432	25.74
11	A'	1544	1398	5.20
12	A'	1368	1238	23.04
13	A'	1346	1219	11.28
14	A'	1278	1157	24.77
15	A'	1191	1079	34.59
16	A'	1109	1005	16.59
17	A'	1050	951	4.62
18	A'	868	786	10.68
19	A'	681	617	0.15
20	A'	604	547	9.75
21	A'	492	446	8.21
22	A"	1201	1088	5.92
23	A"	1158	1049	2.75
24	A"	1014	918	95.17
25	A"	925	837	126.22
26	A"	883	799	12.56
27	A"	793	718	74.37
28	A"	580	525	49.74
29	A"	438	396	0.62
30	A"	212	192	4.16

Atom	x (Å)	y (Å)
N1	-1.132	0.251
C2	0.000	1.056
C3	1.241	0.302
C4	1.253	-1.037
C5	0.034	-1.795
C6	-1.119	-1.116
O7	-0.103	2.273
H8	2.139	0.882
H9	2.187	-1.564
H10	0.046	-2.863
H11	-2.076	-1.595
H12	-2.003	0.743

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3897	2.3745	2.7112	2.3545	1.3665	2.2692	3.3316	3.7833	3.3289	2.0726	0.9999
C2	1.3897		1.4524	2.4398	2.8510	2.4434	1.2209	2.1458	3.4131	3.9190	3.3670	2.0270
C3	2.3745	1.4524		1.3395	2.4199	2.7540	2.3851	1.0685	2.0924	3.3831	3.8215	3.2739
C4	2.7112	2.4398	1.3395		1.4357	2.3741	3.5768	2.1139	1.0722	2.1885	3.3757	3.7110
C5	2.3545	2.8510	2.4199	1.4357		1.3383	4.0697	3.4055	2.1656	1.0680	2.1192	3.2539
C6	1.3665	2.4434	2.7540	2.3741	1.3383		3.5378	3.8221	3.3369	2.1001	1.0697	2.0581
O7	2.2692	1.2209	2.3851	3.5768	4.0697	3.5378		2.6375	4.4681	5.1375	4.3418	2.4393
H8	3.3316	2.1458	1.0685	2.1139	3.4055	3.8221	2.6375		2.4470	4.2900	4.8888	4.1438
H9	3.7833	3.4131	2.0924	1.0722	2.1656	3.3369	4.4681	2.4470		2.5039	4.2632	4.7831
H10	3.3289	3.9190	3.3831	2.1885	1.0680	2.1001	5.1375	4.2900	2.5039		2.4721	4.1472
H11	2.0726	3.3670	3.8215	3.3757	2.1192	1.0697	4.3418	4.8888	4.2632	2.4721		2.3390
H12	0.9999	2.0270	3.2739	3.7110	3.2539	2.0581	2.4393	4.1438	4.7831	4.1472	2.3390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.314	N1	C2	O7	120.600
N1	C6	C5	121.031	N1	C6	H11	116.055
C2	N1	C6	124.875	C2	N1	H12	115.074
C2	C3	C4	121.775	C2	C3	H8	115.853
C3	C2	O7	126.085	C3	C4	C5	121.338
C3	C4	H9	119.947	C4	C3	H8	122.372
C4	C5	C6	117.667	C4	C5	H10	121.182
C5	C4	H9	118.715	C5	C6	H11	122.913
C6	N1	H12	120.051	C6	C5	H10	121.151

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

using model chemistry: HF/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	-0.998
2	C	0.894
3	C	-0.374
4	C	-0.152
5	C	-0.391
6	C	0.234
7	O	-0.656
8	H	0.270
9	H	0.261
10	H	0.250
11	H	0.279
12	H	0.384

	x	y	z	Total
	-1.285	-4.456	0.000	4.637
CHELPG
AIM
ESP

	x	y	z
x	8.529	-0.059	0.000
y	-0.059	10.649	0.000
z	0.000	0.000	2.229

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G

States and conformations

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