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	hartrees
Energy at 0K	-319.931345
Energy at 298.15K	-319.937523
Nuclear repulsion energy	271.286108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3087	17.07
2	A'	3111	3055	0.62
3	A'	3069	3014	11.25
4	A'	2958	2904	4.06
5	A'	1701	1670	93.66
6	A'	1640	1611	29.66
7	A'	1565	1536	5.40
8	A'	1395	1370	4.35
9	A'	1373	1349	48.80
10	A'	1324	1300	2.87
11	A'	1295	1272	11.70
12	A'	1225	1203	5.11
13	A'	1198	1176	9.59
14	A'	1035	1016	5.75
15	A'	977	960	13.15
16	A'	911	895	5.66
17	A'	743	730	12.76
18	A'	595	584	5.08
19	A'	498	489	13.30
20	A'	424	417	9.73
21	A"	2982	2928	1.39
22	A"	1197	1176	3.62
23	A"	1007	989	7.83
24	A"	987	969	0.19
25	A"	859	843	0.02
26	A"	773	759	34.37
27	A"	551	541	21.69
28	A"	428	420	12.86
29	A"	272	267	0.08
30	A"	66	65	6.71

Atom	x (Å)	y (Å)	z (Å)
N1	1.314	-1.018	0.000
C2	1.241	0.275	0.000
C3	0.000	1.061	0.000
C4	-1.274	0.243	0.000
C5	-1.095	-1.229	0.000
C6	0.131	-1.774	0.000
O7	0.012	2.300	0.000
H8	2.163	0.874	0.000
H9	-1.881	0.558	0.877
H10	-1.988	-1.864	0.000
H11	0.277	-2.858	0.000
H12	-1.881	0.558	-0.877

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2945	2.4588	2.8784	2.4177	1.4037	3.5641	2.0732	3.6682	3.4083	2.1119	3.6682
C2	1.2945		1.4686	2.5145	2.7777	2.3301	2.3689	1.0996	3.2545	3.8726	3.2773	3.2545
C3	2.4588	1.4686		1.5136	2.5383	2.8382	1.2392	2.1707	2.1353	3.5365	3.9284	2.1353
C4	2.8784	2.5145	1.5136		1.4833	2.4587	2.4254	3.4938	1.1121	2.2251	3.4674	1.1121
C5	2.4177	2.7777	2.5383	1.4833		1.3418	3.6985	3.8772	2.1402	1.0958	2.1296	2.1402
C6	1.4037	2.3301	2.8382	2.4587	1.3418		4.0761	3.3375	3.2026	2.1210	1.0933	3.2026
O7	3.5641	2.3689	1.2392	2.4254	3.6985	4.0761		2.5809	2.7177	4.6193	5.1647	2.7177
H8	2.0732	1.0996	2.1707	3.4938	3.8772	3.3375	2.5809		4.1494	4.9722	4.1808	4.1494
H9	3.6682	3.2545	2.1353	1.1121	2.1402	3.2026	2.7177	4.1494		2.5782	4.1344	1.7544
H10	3.4083	3.8726	3.5365	2.2251	1.0958	2.1210	4.6193	4.9722	2.5782		2.4735	2.5782
H11	2.1119	3.2773	3.9284	3.4674	2.1296	1.0933	5.1647	4.1808	4.1344	2.4735		4.1344
H12	3.6682	3.2545	2.1353	1.1121	2.1402	3.2026	2.7177	4.1494	1.7544	2.5782	4.1344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.601	N1	C2	H8	119.767
N1	C6	C5	123.411	N1	C6	H11	114.942
C2	N1	C6	119.378	C2	C3	C4	114.947
C2	C3	O7	121.826	C3	C2	H8	114.632
C3	C4	C5	115.759	C3	C4	H9	107.851
C3	C4	H12	107.851	C4	C3	O7	123.227
C4	C5	C6	120.904	C4	C5	H10	118.482
C5	C4	H9	110.279	C5	C4	H12	110.279
C5	C6	H11	121.647	C6	C5	H10	120.613
H9	C4	H12	104.147

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: LSDA/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	-0.446
2	C	0.015
3	C	0.339
4	C	-0.578
5	C	-0.182
6	C	-0.039
7	O	-0.406
8	H	0.249
9	H	0.292
10	H	0.226
11	H	0.238
12	H	0.292

	x	y	z	Total
	-2.506	-1.768	0.000	3.067
CHELPG
AIM
ESP

	x	y	z
x	9.189	0.829	0.000
y	0.829	10.694	0.000
z	0.000	0.000	3.602

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)