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	hartrees
Energy at 0K	-317.553608
Energy at 298.15K	-317.559313
Nuclear repulsion energy	265.862945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3080	10.60
2	A	3414	3058	15.84
3	A	3382	3029	1.86
4	A	3366	3014	4.97
5	A	3258	2918	10.89
6	A	1764	1580	21.39
7	A	1735	1554	8.10
8	A	1626	1456	4.11
9	A	1532	1372	16.14
10	A	1460	1308	18.78
11	A	1412	1265	1.48
12	A	1359	1217	5.76
13	A	1260	1128	13.20
14	A	1245	1115	3.92
15	A	1173	1050	9.40
16	A	1051	941	5.40
17	A	1038	930	0.27
18	A	1003	898	0.69
19	A	985	882	0.99
20	A	945	846	5.86
21	A	901	807	2.52
22	A	778	697	20.00
23	A	767	687	10.23
24	A	572	512	2.71
25	A	557	499	3.33
26	A	488	437	3.06
27	A	433	387	1.15
28	A	423	379	5.02
29	A	241	216	4.54
30	A	74	67	5.08

Atom	x (Å)	y (Å)	z (Å)
N1	1.258	-1.234	-0.086
C2	-0.228	-1.265	0.164
C3	-1.090	0.030	0.013
C4	-0.302	1.298	0.106
C5	1.053	1.262	0.033
C6	1.772	-0.011	-0.106
O7	-2.337	-0.005	-0.165
H8	-0.340	-1.616	1.215
H9	-0.857	2.248	0.144
H10	1.649	2.189	0.039
H11	2.866	0.047	-0.262
H12	-0.654	-2.068	-0.473

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.5066	2.6680	2.9801	2.5075	1.3276	3.7999	2.0952	4.0807	3.4479	2.0638	2.1207
C2	1.5066		1.5627	2.5644	2.8362	2.3759	2.4787	1.1142	3.5693	3.9330	3.3872	1.1094
C3	2.6680	1.5627		1.4954	2.4720	2.8641	1.2607	2.1712	2.2345	3.4874	3.9650	2.1971
C4	2.9801	2.5644	1.4954		1.3578	2.4611	2.4317	3.1176	1.1012	2.1460	3.4256	3.4331
C5	2.5075	2.8362	2.4720	1.3578		1.4678	3.6250	3.4088	2.1524	1.1019	2.2018	3.7759
C6	1.3276	2.3759	2.8641	2.4611	1.4678		4.1093	2.9634	3.4746	2.2076	1.1066	3.2016
O7	3.7999	2.4787	1.2607	2.4317	3.6250	4.1093		2.9133	2.7143	4.5547	5.2040	2.6800
H8	2.0952	1.1142	2.1712	3.1176	3.4088	2.9634	2.9133		4.0430	4.4515	3.9018	1.7751
H9	4.0807	3.5693	2.2345	1.1012	2.1524	3.4746	2.7143	4.0430		2.5084	4.3435	4.3649
H10	3.4479	3.9330	3.4874	2.1460	1.1019	2.2076	4.5547	4.4515	2.5084		2.4817	4.8667
H11	2.0638	3.3872	3.9650	3.4256	2.2018	1.1066	5.2040	3.9018	4.3435	2.4817		4.1114
H12	2.1207	1.1094	2.1971	3.4331	3.7759	3.2016	2.6800	1.7751	4.3649	4.8667	4.1114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.733	N1	C2	H8	105.172
N1	C2	H12	107.356	N1	C6	C5	127.458
N1	C6	H11	115.655	C2	N1	C6	113.770
C2	C3	C4	113.962	C2	C3	O7	122.419
C3	C2	H8	107.220	C3	C2	H12	109.454
C3	C4	C5	120.003	C3	C4	H9	117.960
C4	C3	O7	123.619	C4	C5	C6	121.097
C4	C5	H10	121.140	C5	C4	H9	121.817
C5	C6	H11	116.879	C6	C5	H10	117.725
H8	C2	H12	105.942

All results from a given calculation for C₅H₅NO (3(2H)-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	-0.183
2	C	-0.144
3	C	0.114
4	C	-0.105
5	C	-0.097
6	C	-0.022
7	O	-0.155
8	H	0.128
9	H	0.115
10	H	0.113
11	H	0.111
12	H	0.124

	x	y	z	Total
	0.867	1.441	0.490	1.751
CHELPG
AIM
ESP

	x	y	z
x	7.956	0.308	-0.046
y	0.308	5.956	0.005
z	-0.046	0.005	1.943

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)