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	hartrees
Energy at 0K	-323.479343
Energy at 298.15K	-323.485800
HF Energy	-323.479343
Nuclear repulsion energy	272.816514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3078	3.68
2	A'	3179	3041	7.79
3	A'	3146	3010	17.49
4	A'	3041	2909	5.33
5	A'	1799	1721	314.21
6	A'	1740	1665	23.22
7	A'	1708	1634	13.97
8	A'	1434	1372	4.71
9	A'	1428	1366	29.47
10	A'	1398	1337	3.65
11	A'	1360	1301	2.58
12	A'	1295	1239	14.46
13	A'	1175	1124	2.97
14	A'	1039	994	11.15
15	A'	978	935	17.02
16	A'	902	862	6.62
17	A'	771	737	8.59
18	A'	576	551	5.56
19	A'	525	502	7.52
20	A'	450	430	20.43
21	A"	3060	2928	1.73
22	A"	1267	1212	0.18
23	A"	1054	1008	0.94
24	A"	1002	959	21.92
25	A"	949	908	0.49
26	A"	825	790	21.96
27	A"	596	570	9.86
28	A"	385	368	10.92
29	A"	321	307	12.03
30	A"	109	104	0.54

Atom	x (Å)	y (Å)	z (Å)
N1	-1.272	-1.029	0.000
C2	-1.234	0.238	0.000
C3	0.000	1.077	0.000
C4	1.265	0.351	0.000
C5	1.243	-0.979	0.000
C6	-0.023	-1.755	0.000
O7	-0.087	2.288	0.000
H8	-2.173	0.785	0.000
H9	2.182	0.924	0.000
H10	2.167	-1.547	0.000
H11	-0.043	-2.427	0.865
H12	-0.043	-2.427	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2669	2.4604	2.8880	2.5156	1.4445	3.5225	2.0255	3.9675	3.4772	2.0526	2.0526
C2	1.2669		1.4925	2.5018	2.7599	2.3318	2.3498	1.0870	3.4840	3.8401	3.0439	3.0439
C3	2.4604	1.4925		1.4591	2.4033	2.8329	1.2142	2.1923	2.1872	3.4029	3.6096	3.6096
C4	2.8880	2.5018	1.4591		1.3302	2.4692	2.3630	3.4655	1.0810	2.1006	3.1897	3.1897
C5	2.5156	2.7599	2.4033	1.3302		1.4855	3.5282	3.8449	2.1221	1.0837	2.1207	2.1207
C6	1.4445	2.3318	2.8329	2.4692	1.4855		4.0444	3.3279	3.4701	2.1999	1.0951	1.0951
O7	3.5225	2.3498	1.2142	2.3630	3.5282	4.0444		2.5710	2.6476	4.4483	4.7942	4.7942
H8	2.0255	1.0870	2.1923	3.4655	3.8449	3.3279	2.5710		4.3568	4.9262	3.9500	3.9500
H9	3.9675	3.4840	2.1872	1.0810	2.1221	3.4701	2.6476	4.3568		2.4706	4.1140	4.1140
H10	3.4772	3.8401	3.4029	2.1006	1.0837	2.1999	4.4483	4.9262	2.4706		2.5306	2.5306
H11	2.0526	3.0439	3.6096	3.1897	2.1207	1.0951	4.7942	3.9500	4.1140	2.5306		1.7298
H12	2.0526	3.0439	3.6096	3.1897	2.1207	1.0951	4.7942	3.9500	4.1140	2.5306	1.7298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.960	N1	C2	H8	118.540
N1	C6	C5	118.305	N1	C6	H11	107.041
N1	C6	H12	107.041	C2	N1	C6	118.480
C2	C3	C4	115.892	C2	C3	O7	120.131
C3	N1	H8	57.536	C3	C4	C5	118.915
C3	C4	H9	118.111	C4	C3	O7	123.977
C4	C5	C6	122.448	C4	C5	H10	120.620
C5	C4	H9	122.974	C5	C6	H11	109.600
C5	C6	H12	109.600	C6	C5	H10	116.932
H11	C6	H12	104.333

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: wB97X-D/aug-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	-0.489
2	C	-0.404
3	C	1.049
4	C	-0.811
5	C	-0.449
6	C	-0.137
7	O	-0.987
8	H	0.619
9	H	0.575
10	H	0.436
11	H	0.299
12	H	0.299

	x	y	z	Total
	1.967	-3.265	0.000	3.812
CHELPG
AIM
ESP

	x	y	z
x	9.752	-0.551	0.000
y	-0.551	13.990	0.000
z	0.000	0.000	6.451

<r²>	178.641
(<r²>)^1/2	13.366

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)