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	hartrees
Energy at 0K	-321.629528
Energy at 298.15K	-321.636243
HF Energy	-321.629528
Nuclear repulsion energy	274.066585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3359	3052	4.04
2	A	3318	3014	8.53
3	A	3300	2998	18.85
4	A	3201	2908	9.72
5	A	3181	2890	16.34
6	A	1976	1795	381.44
7	A	1898	1725	76.87
8	A	1826	1659	9.10
9	A	1575	1431	6.57
10	A	1539	1398	7.48
11	A	1517	1378	16.57
12	A	1466	1332	2.42
13	A	1384	1257	24.79
14	A	1366	1241	0.10
15	A	1258	1143	4.60
16	A	1136	1032	10.84
17	A	1095	995	10.52
18	A	1061	964	15.89
19	A	1043	948	24.88
20	A	1012	919	4.30
21	A	945	858	4.55
22	A	855	777	39.34
23	A	808	734	6.60
24	A	648	589	5.86
25	A	613	557	3.91
26	A	556	505	8.86
27	A	485	441	24.09
28	A	417	379	17.75
29	A	322	293	9.00
30	A	113	103	0.70

Atom	x (Å)	y (Å)	z (Å)
N1	-0.970	-1.298	-0.000
C2	0.276	-1.232	-0.000
C3	1.082	0.036	-0.000
C4	0.304	1.281	-0.000
C5	-1.014	1.210	0.000
C6	-1.755	-0.088	0.000
O7	2.271	-0.009	0.000
H8	0.854	-2.143	-0.000
H9	0.844	2.208	-0.000
H10	-1.612	2.105	-0.000
H11	-2.412	-0.128	-0.864
H12	-2.412	-0.128	0.864

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2472	2.4466	2.8761	2.5085	1.4423	3.4877	2.0096	3.9477	3.4628	2.0481	2.0481
C2	1.2472		1.5024	2.5135	2.7622	2.3310	2.3406	1.0785	3.4875	3.8344	3.0315	3.0315
C3	2.4466	1.5024		1.4684	2.4024	2.8394	1.1901	2.1905	2.1859	3.3972	3.6026	3.6025
C4	2.8761	2.5135	1.4684		1.3196	2.4725	2.3523	3.4679	1.0735	2.0860	3.1791	3.1791
C5	2.5085	2.7622	2.4024	1.3196		1.4950	3.5038	3.8383	2.1093	1.0764	2.1194	2.1194
C6	1.4423	2.3310	2.8394	2.4725	1.4950		4.0268	3.3208	3.4685	2.1975	1.0861	1.0861
O7	3.4877	2.3406	1.1901	2.3523	3.5038	4.0268		2.5622	2.6366	4.4215	4.7634	4.7634
H8	2.0096	1.0785	2.1905	3.4679	3.8383	3.3208	2.5622		4.3515	4.9119	3.9332	3.9332
H9	3.9477	3.4875	2.1859	1.0735	2.1093	3.4685	2.6366	4.3515		2.4590	4.0997	4.0997
H10	3.4628	3.8344	3.3972	2.0860	1.0764	2.1975	4.4215	4.9119	2.4590		2.5240	2.5241
H11	2.0481	3.0315	3.6026	3.1791	2.1194	1.0861	4.7634	3.9332	4.0997	2.5240		1.7280
H12	2.0481	3.0315	3.6025	3.1791	2.1194	1.0861	4.7634	3.9332	4.0997	2.5241	1.7280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.448	N1	C2	H8	119.383
N1	C6	C5	117.291	N1	C6	H11	107.365
N1	C6	H12	107.368	C2	N1	C6	119.984
C2	C3	C4	115.570	C2	C3	O7	120.309
C3	N1	H8	57.896	C3	C4	C5	118.918
C3	C4	H9	117.782	C4	C3	O7	124.121
C4	C5	C6	122.789	C4	C5	H10	120.721
C5	C4	H9	123.299	C5	C6	H11	109.374
C5	C6	H12	109.375	C6	C5	H10	116.490
H11	C6	H12	105.411

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

using model chemistry: HF/TZVP

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	-0.009
2	C	-0.241
3	C	0.434
4	C	-0.294
5	C	0.016
6	C	-0.196
7	O	-0.367
8	H	0.125
9	H	0.143
10	H	0.140
11	H	0.124
12	H	0.124

	x	y	z	Total
	-3.348	1.920	0.000	3.859
CHELPG
AIM
ESP

	x	y	z
x	13.171	-0.435	-0.000
y	-0.435	7.913	0.000
z	-0.000	0.000	5.479

<r²>	177.805
(<r²>)^1/2	13.334

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

using model chemistry: HF/TZVP

States and conformations

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