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	hartrees
Energy at 0K	-321.488401
Energy at 298.15K	-321.494582
HF Energy	-321.488401
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3115	15.72
2	A	3130	3077	6.13
3	A	3069	3017	45.13
4	A	3064	3011	3.19
5	A	2946	2896	0.93
6	A	1688	1659	130.79
7	A	1642	1614	41.18
8	A	1489	1464	89.16
9	A	1438	1414	34.50
10	A	1416	1392	6.85
11	A	1392	1368	21.04
12	A	1301	1279	5.60
13	A	1213	1193	10.20
14	A	1198	1178	1.49
15	A	1054	1036	50.19
16	A	1004	987	0.52
17	A	989	972	4.51
18	A	969	953	2.20
19	A	939	923	49.66
20	A	928	913	3.20
21	A	903	888	6.31
22	A	715	703	21.34
23	A	695	683	49.87
24	A	605	595	1.45
25	A	564	554	0.09
26	A	516	508	0.53
27	A	449	441	2.39
28	A	428	421	4.04
29	A	262	258	2.72
30	A	72	71	2.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.354	-1.289	0.186
C2	1.060	-0.041	0.017
C3	0.262	1.257	0.247
C4	-1.204	1.142	-0.088
C5	-1.773	-0.079	-0.187
C6	-0.948	-1.265	0.055
O7	2.264	-0.034	-0.264
H8	0.756	2.064	-0.312
H9	-1.781	2.058	-0.208
H10	-2.831	-0.211	-0.399
H11	-1.472	-2.221	0.150
H12	0.354	1.515	1.322

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4441	2.5485	2.8996	2.4749	1.3087	2.3297	3.4135	3.9894	3.4130	2.0505	3.0251
C2	1.4441		1.5414	2.5564	2.8407	2.3527	1.2364	2.1521	3.5399	3.9174	3.3444	2.1502
C3	2.5485	1.5414		1.5078	2.4725	2.8043	2.4371	1.0987	2.2410	3.4839	3.8879	1.1096
C4	2.8996	2.5564	1.5078		1.3502	2.4246	3.6663	2.1776	1.0899	2.1384	3.3818	2.1341
C5	2.4749	2.8407	2.4725	1.3502		1.4651	4.0382	3.3170	2.1371	1.0874	2.1894	3.0563
C6	1.3087	2.3527	2.8043	2.4246	1.4651		3.4554	3.7583	3.4364	2.2057	1.0941	3.3209
O7	2.3297	1.2364	2.4371	3.6663	4.0382	3.4554		2.5847	4.5550	5.1006	4.3494	2.9266
H8	3.4135	2.1521	1.0987	2.1776	3.3170	3.7583	2.5847		2.5393	4.2485	4.8520	1.7699
H9	3.9894	3.5399	2.2410	1.0899	2.1371	3.4364	4.5550	2.5393		2.5070	4.3054	2.6825
H10	3.4130	3.9174	3.4839	2.1384	1.0874	2.2057	5.1006	4.2485	2.5070		2.4882	4.0103
H11	2.0505	3.3444	3.8879	3.3818	2.1894	1.0941	4.3494	4.8520	4.3054	2.4882		4.3204
H12	3.0251	2.1502	1.1096	2.1341	3.0563	3.3209	2.9266	1.7699	2.6825	4.0103	4.3204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.512	N1	C2	O7	120.621
N1	C6	C5	126.171	N1	C6	H11	117.132
C2	N1	C6	118.458	C2	C3	C4	115.076
C2	C3	H8	107.635	C2	C3	H12	107.188
C3	C2	O7	121.439	C3	C4	C5	120.055
C3	C4	H9	118.430	C4	C3	H8	111.808
C4	C3	H12	108.784	C4	C5	C6	118.903
C4	C5	H10	122.322	C5	C4	H9	121.500
C5	C6	H11	116.696	C6	C5	H10	118.749
H8	C3	H12	105.863

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

using model chemistry: B97D3/3-21G

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	-0.505
2	C	0.576
3	C	-0.559
4	C	-0.125
5	C	-0.241
6	C	0.087
7	O	-0.424
8	H	0.258
9	H	0.222
10	H	0.210
11	H	0.230
12	H	0.270

	x	y	z	Total
	-4.161	2.321	0.440	4.784
CHELPG
AIM
ESP

	x	y	z
x	10.553	0.541	0.163
y	0.541	9.102	-0.017
z	0.163	-0.017	3.813

<r²>	179.294
(<r²>)^1/2	13.390

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

using model chemistry: B97D3/3-21G

States and conformations

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