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	hartrees
Energy at 0K	-317.598541
Energy at 298.15K	-317.604526
Nuclear repulsion energy	269.516214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3301	42.92
2	A'	3481	3117	24.97
3	A'	3453	3092	15.85
4	A'	3429	3071	14.67
5	A'	3425	3067	6.57
6	A'	1878	1682	163.57
7	A'	1754	1571	37.16
8	A'	1661	1487	49.84
9	A'	1561	1398	2.46
10	A'	1491	1336	27.57
11	A'	1412	1264	7.33
12	A'	1248	1118	1.16
13	A'	1240	1111	2.54
14	A'	1171	1048	4.98
15	A'	1121	1004	11.50
16	A'	1056	946	0.30
17	A'	983	880	2.02
18	A'	809	725	5.81
19	A'	607	543	0.44
20	A'	527	472	1.26
21	A'	425	381	3.54
22	A"	1032	924	0.04
23	A"	963	862	0.39
24	A"	853	764	1.90
25	A"	756	677	33.01
26	A"	703	630	1.06
27	A"	668	599	69.27
28	A"	460	412	46.72
29	A"	371	332	7.47
30	A"	146	131	0.06

Atom	x (Å)	y (Å)
N1	-1.173	0.197
C2	0.000	1.112
C3	1.254	0.336
C4	1.294	-1.035
C5	0.102	-1.828
C6	-1.114	-1.187
O7	-0.175	2.354
H8	2.182	0.924
H9	2.267	-1.548
H10	0.149	-2.922
H11	-2.080	-1.717
H12	-2.116	0.659

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4883	2.4312	2.7572	2.3928	1.3846	2.3767	3.4330	3.8579	3.3872	2.1175	1.0498
C2	1.4883		1.4748	2.5066	2.9420	2.5547	1.2538	2.1900	3.4958	4.0371	3.5115	2.1635
C3	2.4312	1.4748		1.3712	2.4515	2.8153	2.4727	1.0984	2.1398	3.4405	3.9153	3.3850
C4	2.7572	2.5066	1.3712		1.4317	2.4126	3.6932	2.1503	1.1009	2.2077	3.4421	3.8070
C5	2.3928	2.9420	2.4515	1.4317		1.3748	4.1909	3.4493	2.1833	1.0950	2.1848	3.3324
C6	1.3846	2.5547	2.8153	2.4126	1.3748		3.6627	3.9137	3.4007	2.1461	1.1019	2.1003
O7	2.3767	1.2538	2.4727	3.6932	4.1909	3.6627		2.7572	4.6038	5.2857	4.4942	2.5758
H8	3.4330	2.1900	1.0984	2.1503	3.4493	3.9137	2.7572		2.4738	4.3502	5.0137	4.3056
H9	3.8579	3.4958	2.1398	1.1009	2.1833	3.4007	4.6038	2.4738		2.5250	4.3506	4.9077
H10	3.3872	4.0371	3.4405	2.2077	1.0950	2.1461	5.2857	4.3502	2.5250		2.5335	4.2371
H11	2.1175	3.5115	3.9153	3.4421	2.1848	1.1019	4.4942	5.0137	4.3506	2.5335		2.3766
H12	1.0498	2.1635	3.3850	3.8070	3.3324	2.1003	2.5758	4.3056	4.9077	4.2371	2.3766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.272	N1	C2	O7	119.924
N1	C6	C5	120.257	N1	C6	H11	116.314
C2	N1	C6	125.517	C2	N1	H12	115.876
C2	C3	C4	123.424	C2	C3	H8	115.892
C3	C2	O7	129.805	C3	C4	C5	121.989
C3	C4	H9	119.496	C4	C3	H8	120.684
C4	C5	C6	118.541	C4	C5	H10	121.218
C5	C4	H9	118.515	C5	C6	H11	123.429
C6	N1	H12	118.607	C6	C5	H10	120.241

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

using model chemistry: LSDA/STO-3G

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	-0.250
2	C	0.158
3	C	-0.125
4	C	-0.095
5	C	-0.130
6	C	-0.015
7	O	-0.207
8	H	0.106
9	H	0.105
10	H	0.104
11	H	0.114
12	H	0.235

	x	y	z	Total
	-1.418	-2.186	0.000	2.605
CHELPG
AIM
ESP

	x	y	z
x	6.742	-0.055	0.000
y	-0.055	8.518	0.000
z	0.000	0.000	1.069

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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