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	hartrees
Energy at 0K	-321.340408
Energy at 298.15K	-321.346958
HF Energy	-321.340408
Nuclear repulsion energy	270.586460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3124	3.00
2	A	3192	3075	5.72
3	A	3167	3051	21.13
4	A	3068	2956	1.02
5	A	3047	2935	1.27
6	A	1754	1690	121.30
7	A	1702	1639	12.10
8	A	1688	1626	21.10
9	A	1478	1424	30.67
10	A	1439	1387	7.76
11	A	1371	1321	1.67
12	A	1358	1309	1.35
13	A	1283	1236	14.47
14	A	1282	1235	0.03
15	A	1195	1151	7.11
16	A	1080	1041	2.43
17	A	1052	1014	28.76
18	A	1026	989	1.63
19	A	978	942	17.51
20	A	967	931	1.67
21	A	870	838	8.07
22	A	852	820	27.55
23	A	763	735	5.43
24	A	615	592	23.04
25	A	590	569	6.19
26	A	532	513	9.05
27	A	438	422	16.62
28	A	402	387	13.74
29	A	346	333	7.39
30	A	135	130	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.986	-1.311	-0.000
C2	0.288	-1.226	-0.000
C3	1.103	0.037	-0.000
C4	0.291	1.269	0.000
C5	-1.047	1.211	0.000
C6	-1.790	-0.091	0.000
O7	2.334	0.007	0.000
H8	0.891	-2.133	-0.000
H9	0.830	2.208	-0.000
H10	-1.653	2.115	-0.000
H11	-2.457	-0.137	-0.874
H12	-2.456	-0.137	0.874

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2764	2.4863	2.8783	2.5226	1.4612	3.5721	2.0491	3.9601	3.4903	2.0746	2.0746
C2	1.2764		1.5033	2.4944	2.7785	2.3672	2.3892	1.0894	3.4767	3.8638	3.0789	3.0788
C3	2.4863	1.5033		1.4751	2.4502	2.8957	1.2312	2.1801	2.1885	3.4520	3.6697	3.6696
C4	2.8783	2.4944	1.4751		1.3399	2.4854	2.4008	3.4538	1.0832	2.1208	3.2080	3.2079
C5	2.5226	2.7785	2.4502	1.3399		1.4983	3.5893	3.8650	2.1258	1.0884	2.1371	2.1371
C6	1.4612	2.3672	2.8957	2.4854	1.4983		4.1249	3.3700	3.4852	2.2099	1.1003	1.1003
O7	3.5721	2.3892	1.2312	2.4008	3.5893	4.1249		2.5810	2.6660	4.5102	4.8719	4.8718
H8	2.0491	1.0894	2.1801	3.4538	3.8650	3.3700	2.5810		4.3416	4.9516	3.9942	3.9941
H9	3.9601	3.4767	2.1885	1.0832	2.1258	3.4852	2.6660	4.3416		2.4849	4.1312	4.1312
H10	3.4903	3.8638	3.4520	2.1208	1.0884	2.2099	4.5102	4.9516	2.4849		2.5460	2.5460
H11	2.0746	3.0789	3.6697	3.2080	2.1371	1.1003	4.8719	3.9942	4.1312	2.5460		1.7478
H12	2.0746	3.0788	3.6696	3.2079	2.1371	1.1003	4.8718	3.9941	4.1312	2.5460	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.678	N1	C2	H8	119.817
N1	C6	C5	116.936	N1	C6	H11	107.335
N1	C6	H12	107.334	C2	N1	C6	119.548
C2	C3	C4	113.745	C2	C3	O7	121.470
C3	N1	H8	56.477	C3	C4	C5	120.934
C3	C4	H9	116.785	C4	C3	O7	124.785
C4	C5	C6	122.159	C4	C5	H10	121.361
C5	C4	H9	122.281	C5	C6	H11	109.704
C5	C6	H12	109.704	C6	C5	H10	116.480
H11	C6	H12	105.161

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

using model chemistry: HSEh1PBE/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	-0.462
2	C	0.053
3	C	0.345
4	C	-0.216
5	C	-0.218
6	C	-0.342
7	O	-0.480
8	H	0.263
9	H	0.251
10	H	0.242
11	H	0.283
12	H	0.283

	x	y	z	Total
	-3.119	1.938	-0.000	3.672
CHELPG
AIM
ESP

	x	y	z
x	12.039	-0.600	-0.000
y	-0.600	7.420	0.000
z	-0.000	0.000	3.496

<r²>	181.015
(<r²>)^1/2	13.454

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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