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	hartrees
Energy at 0K	-323.609287
Energy at 298.15K	-323.615593
HF Energy	-323.609287
Nuclear repulsion energy	273.744261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3087	14.36
2	A	3156	3056	5.93
3	A	3091	2993	35.79
4	A	3081	2984	1.77
5	A	2982	2887	1.12
6	A	1769	1713	232.84
7	A	1689	1636	60.29
8	A	1578	1528	129.09
9	A	1429	1384	20.83
10	A	1422	1376	25.54
11	A	1404	1359	20.90
12	A	1318	1276	2.33
13	A	1207	1169	26.55
14	A	1170	1133	6.01
15	A	1135	1099	43.63
16	A	1016	984	1.08
17	A	1007	975	4.44
18	A	992	960	2.64
19	A	967	936	34.29
20	A	954	924	0.41
21	A	919	890	4.60
22	A	764	740	5.37
23	A	710	687	51.23
24	A	608	589	1.36
25	A	569	551	0.25
26	A	521	505	1.66
27	A	460	446	2.39
28	A	424	411	4.82
29	A	270	261	2.22
30	A	79	76	2.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.363	-1.279	0.100
C2	1.054	-0.043	0.020
C3	0.259	1.261	0.127
C4	-1.219	1.126	-0.043
C5	-1.776	-0.088	-0.101
C6	-0.920	-1.269	0.030
O7	2.249	-0.024	-0.145
H8	0.677	1.964	-0.599
H9	-1.816	2.030	-0.104
H10	-2.843	-0.235	-0.212
H11	-1.422	-2.237	0.076
H12	0.476	1.699	1.109

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4186	2.5427	2.8823	2.4569	1.2848	2.2788	3.3323	3.9678	3.3864	2.0260	3.1470
C2	1.4186		1.5314	2.5571	2.8334	2.3237	1.2063	2.1339	3.5431	3.9091	3.3089	2.1349
C3	2.5427	1.5314		1.4941	2.4522	2.7927	2.3847	1.0928	2.2251	3.4608	3.8813	1.0973
C4	2.8823	2.5571	1.4941		1.3363	2.4141	3.6555	2.1458	1.0855	2.1254	3.3705	2.1283
C5	2.4569	2.8334	2.4522	1.3363		1.4647	4.0261	3.2360	2.1183	1.0829	2.1851	3.1191
C6	1.2848	2.3237	2.7927	2.4141	1.4647		3.4091	3.6595	3.4211	2.1969	1.0916	3.4528
O7	2.2788	1.2063	2.3847	3.6555	4.0261	3.4091		2.5754	4.5552	5.0972	4.2923	2.7729
H8	3.3323	2.1339	1.0928	2.1458	3.2360	3.6595	2.5754		2.5421	4.1679	4.7439	1.7399
H9	3.9678	3.5431	2.2251	1.0855	2.1183	3.4211	4.5552	2.5421		2.4896	4.2888	2.6140
H10	3.3864	3.9091	3.4608	2.1254	1.0829	2.1969	5.0972	4.1679	2.4896		2.4715	4.0624
H11	2.0260	3.3089	3.8813	3.3705	2.1851	1.0916	4.2923	4.7439	4.2888	2.4715		4.4901
H12	3.1470	2.1349	1.0973	2.1283	3.1191	3.4528	2.7729	1.7399	2.6140	4.0624	4.4901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.023	N1	C2	O7	120.267
N1	C6	C5	126.533	N1	C6	H11	116.746
C2	N1	C6	118.445	C2	C3	C4	115.380
C2	C3	H8	107.635	C2	C3	H12	107.466
C3	C2	O7	120.706	C3	C4	C5	119.978
C3	C4	H9	118.351	C4	C3	H8	111.143
C4	C3	H12	109.469	C4	C5	C6	118.984
C4	C5	H10	122.598	C5	C4	H9	121.667
C5	C6	H11	116.720	C6	C5	H10	118.393
H8	C3	H12	105.201

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

using model chemistry: TPSSh/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	-0.179
2	C	0.229
3	C	-0.122
4	C	-0.078
5	C	-0.144
6	C	0.023
7	O	-0.264
8	H	0.097
9	H	0.115
10	H	0.111
11	H	0.110
12	H	0.102

	x	y	z	Total
	-4.525	2.143	0.486	5.030
CHELPG
AIM
ESP

	x	y	z
x	11.808	0.410	0.133
y	0.410	10.485	0.034
z	0.133	0.034	5.735

<r²>	175.065
(<r²>)^1/2	13.231

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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