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	hartrees
Energy at 0K	-323.330311
Energy at 298.15K	-323.336579
HF Energy	-323.330311
Nuclear repulsion energy	271.888290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3075	20.91
2	A'	3228	3057	1.59
3	A'	3191	3021	10.79
4	A'	3073	2911	2.26
5	A'	1866	1768	186.34
6	A'	1750	1657	18.45
7	A'	1688	1599	3.73
8	A'	1445	1368	10.14
9	A'	1437	1361	10.80
10	A'	1377	1304	3.90
11	A'	1358	1286	6.73
12	A'	1275	1208	7.18
13	A'	1236	1170	2.27
14	A'	1044	988	12.81
15	A'	980	928	3.67
16	A'	946	896	6.88
17	A'	760	720	10.63
18	A'	591	560	3.71
19	A'	503	476	14.35
20	A'	448	424	14.26
21	A"	3106	2942	0.22
22	A"	1207	1143	3.81
23	A"	1015	961	1.40
24	A"	997	944	0.76
25	A"	883	836	0.17
26	A"	788	746	27.79
27	A"	559	530	7.08
28	A"	436	413	19.07
29	A"	282	267	2.17
30	A"	70	66	5.70

Atom	x (Å)	y (Å)	z (Å)
N1	1.318	-1.026	0.000
C2	1.266	0.248	0.000
C3	0.000	1.061	0.000
C4	-1.302	0.277	0.000
C5	-1.110	-1.210	0.000
C6	0.108	-1.761	0.000
O7	0.041	2.269	0.000
H8	2.191	0.828	0.000
H9	-1.885	0.596	0.874
H10	-1.994	-1.842	0.000
H11	0.250	-2.836	0.000
H12	-1.885	0.596	-0.874

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2752	2.4683	2.9264	2.4355	1.4162	3.5344	2.0496	3.6957	3.4118	2.1019	3.6957
C2	1.2752		1.5043	2.5677	2.7879	2.3189	2.3635	1.0921	3.2886	3.8728	3.2474	3.2886
C3	2.4683	1.5043		1.5192	2.5278	2.8235	1.2093	2.2033	2.1294	3.5219	3.9051	2.1294
C4	2.9264	2.5677	1.5192		1.5000	2.4780	2.4021	3.5359	1.0980	2.2299	3.4791	1.0980
C5	2.4355	2.7879	2.5278	1.5000		1.3364	3.6651	3.8800	2.1509	1.0868	2.1201	2.1509
C6	1.4162	2.3189	2.8235	2.4780	1.3364		4.0307	3.3234	3.2077	2.1036	1.0850	3.2077
O7	3.5344	2.3635	1.2093	2.4021	3.6651	4.0307		2.5883	2.6972	4.5876	5.1100	2.6972
H8	2.0496	1.0921	2.2033	3.5359	3.8800	3.3234	2.5883		4.1756	4.9649	4.1470	4.1756
H9	3.6957	3.2886	2.1294	1.0980	2.1509	3.2077	2.6972	4.1756		2.5921	4.1357	1.7475
H10	3.4118	3.8728	3.5219	2.2299	1.0868	2.1036	4.5876	4.9649	2.5921		2.4550	2.5921
H11	2.1019	3.2474	3.9051	3.4791	2.1201	1.0850	5.1100	4.1470	4.1357	2.4550		4.1357
H12	3.6957	3.2886	2.1294	1.0980	2.1509	3.2077	2.6972	4.1756	1.7475	2.5921	4.1357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.056	N1	C2	H8	119.742
N1	C6	C5	124.424	N1	C6	H11	113.698
C2	N1	C6	118.892	C2	C3	C4	116.266
C2	C3	O7	120.761	C3	C2	H8	115.202
C3	C4	C5	113.702	C3	C4	H9	107.822
C3	C4	H12	107.822	C4	C3	O7	122.974
C4	C5	C6	121.661	C4	C5	H10	118.213
C5	C4	H9	110.821	C5	C4	H12	110.821
C5	C6	H11	121.878	C6	C5	H10	120.126
H9	C4	H12	105.456

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

using model chemistry: M06-2X/6-31G*

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	-0.386
2	C	0.001
3	C	0.419
4	C	-0.438
5	C	-0.140
6	C	-0.011
7	O	-0.454
8	H	0.195
9	H	0.225
10	H	0.181
11	H	0.182
12	H	0.225

	x	y	z	Total
	-2.186	-1.729	0.000	2.788
CHELPG
AIM
ESP

	x	y	z
x	9.455	0.547	0.000
y	0.547	10.677	0.000
z	0.000	0.000	4.227

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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