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	hartrees
Energy at 0K	-323.336627
Energy at 298.15K	-323.342997
HF Energy	-322.937777
Nuclear repulsion energy	273.985682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3090	10.80
2	A	3191	3062	3.76
3	A	3128	3001	31.23
4	A	3114	2988	1.03
5	A	3015	2893	0.91
6	A	1775	1703	230.41
7	A	1694	1625	49.01
8	A	1592	1527	113.81
9	A	1435	1377	19.21
10	A	1432	1374	27.24
11	A	1411	1354	17.81
12	A	1331	1277	3.30
13	A	1222	1173	30.20
14	A	1180	1132	3.54
15	A	1147	1101	42.31
16	A	1021	980	1.25
17	A	1012	970	4.36
18	A	998	957	2.86
19	A	976	936	35.26
20	A	962	923	0.34
21	A	929	892	4.44
22	A	769	738	6.52
23	A	718	689	53.80
24	A	620	595	0.91
25	A	576	553	0.36
26	A	533	511	1.61
27	A	470	451	2.29
28	A	433	416	3.94
29	A	276	265	2.15
30	A	79	75	2.60

Atom	x (Å)	y (Å)	z (Å)
N1	0.365	-1.278	0.157
C2	1.043	-0.042	0.024
C3	0.258	1.251	0.199
C4	-1.203	1.127	-0.067
C5	-1.757	-0.086	-0.158
C6	-0.919	-1.261	0.045
O7	2.226	-0.022	-0.224
H8	0.724	2.010	-0.428
H9	-1.794	2.028	-0.157
H10	-2.814	-0.224	-0.328
H11	-1.420	-2.223	0.118
H12	0.409	1.591	1.230

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4168	2.5314	2.8799	2.4544	1.2884	2.2781	3.3594	3.9615	3.3839	2.0195	3.0640
C2	1.4168		1.5220	2.5337	2.8070	2.3103	1.2091	2.1252	3.5171	3.8779	3.2916	2.1264
C3	2.5314	1.5220		1.4901	2.4444	2.7780	2.3816	1.0894	2.2236	3.4487	3.8587	1.0967
C4	2.8799	2.5337	1.4901		1.3367	2.4078	3.6200	2.1502	1.0816	2.1195	3.3627	2.1208
C5	2.4544	2.8070	2.4444	1.3367		1.4581	3.9848	3.2595	2.1144	1.0794	2.1817	3.0714
C6	1.2884	2.3103	2.7780	2.4078	1.4581		3.3912	3.6913	3.4100	2.1924	1.0872	3.3621
O7	2.2781	1.2091	2.3816	3.6200	3.9848	3.3912		2.5353	4.5137	5.0457	4.2728	2.8316
H8	3.3594	2.1252	1.0894	2.1502	3.2595	3.6913	2.5353		2.5331	4.1863	4.7768	1.7387
H9	3.9615	3.5171	2.2236	1.0816	2.1144	3.4100	4.5137	2.5331		2.4790	4.2770	2.6405
H10	3.3839	3.8779	3.4487	2.1195	1.0794	2.1924	5.0457	4.1863	2.4790		2.4777	4.0147
H11	2.0195	3.2916	3.8587	3.3627	2.1817	1.0872	4.2728	4.7768	4.2770	2.4777		4.3741
H12	3.0640	2.1264	1.0967	2.1208	3.0714	3.3621	2.8316	1.7387	2.6405	4.0147	4.3741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.897	N1	C2	O7	120.142
N1	C6	C5	126.562	N1	C6	H11	116.188
C2	N1	C6	117.224	C2	C3	C4	114.525
C2	C3	H8	107.791	C2	C3	H12	107.472
C3	C2	O7	120.961	C3	C4	C5	119.599
C3	C4	H9	118.819	C4	C3	H8	111.994
C4	C3	H12	109.198	C4	C5	C6	118.909
C4	C5	H10	122.253	C5	C4	H9	121.562
C5	C6	H11	117.248	C6	C5	H10	118.769
H8	C3	H12	105.375

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.189
2	C	0.263
3	C	-0.186
4	C	-0.122
5	C	-0.169
6	C	-0.018
7	O	-0.298
8	H	0.132
9	H	0.156
10	H	0.152
11	H	0.151
12	H	0.129

	x	y	z
x	11.496	0.440	0.127
y	0.440	10.234	0.037
z	0.127	0.037	5.717

<r²>	174.978
(<r²>)^1/2	13.228

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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