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	hartrees
Energy at 0K	-321.725424
Energy at 298.15K	-321.731698
Nuclear repulsion energy	273.101781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3078	1.75
2	A'	3084	3035	6.04
3	A'	3036	2988	15.95
4	A'	2919	2873	1.10
5	A'	1753	1725	189.51
6	A'	1694	1667	4.62
7	A'	1656	1630	15.47
8	A'	1382	1360	8.67
9	A'	1329	1308	22.09
10	A'	1312	1291	15.56
11	A'	1291	1270	6.72
12	A'	1242	1223	3.57
13	A'	1112	1094	0.40
14	A'	1023	1006	13.65
15	A'	953	938	17.17
16	A'	899	885	9.53
17	A'	777	765	4.06
18	A'	560	552	4.94
19	A'	509	501	8.10
20	A'	421	414	18.96
21	A"	2932	2885	0.01
22	A"	1174	1155	0.06
23	A"	994	978	0.02
24	A"	965	950	14.57
25	A"	903	888	0.87
26	A"	801	788	15.42
27	A"	559	550	11.57
28	A"	361	355	11.66
29	A"	320	315	9.10
30	A"	118	116	0.34

Atom	x (Å)	y (Å)	z (Å)
N1	-1.262	-1.036	0.000
C2	-1.217	0.239	0.000
C3	0.000	1.082	0.000
C4	1.253	0.350	0.000
C5	1.234	-0.990	0.000
C6	-0.028	-1.748	0.000
O7	-0.088	2.299	0.000
H8	-2.164	0.806	0.000
H9	2.178	0.937	0.000
H10	2.165	-1.572	0.000
H11	-0.047	-2.452	0.862
H12	-0.047	-2.452	-0.862

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2752	2.4652	2.8716	2.4962	1.4242	3.5357	2.0509	3.9651	3.4688	2.0552	2.0552
C2	1.2752		1.4809	2.4730	2.7421	2.3151	2.3499	1.1036	3.4661	3.8367	3.0581	3.0581
C3	2.4652	1.4809		1.4512	2.4119	2.8300	1.2204	2.1813	2.1825	3.4252	3.6378	3.6378
C4	2.8716	2.4730	1.4512		1.3406	2.4585	2.3658	3.4473	1.0950	2.1276	3.2070	3.2070
C5	2.4962	2.7421	2.4119	1.3406		1.4722	3.5451	3.8434	2.1459	1.0981	2.1260	2.1260
C6	1.4242	2.3151	2.8300	2.4585	1.4722		4.0475	3.3291	3.4749	2.2008	1.1130	1.1130
O7	3.5357	2.3499	1.2204	2.3658	3.5451	4.0475		2.5573	2.6435	4.4791	4.8289	4.8289
H8	2.0509	1.1036	2.1813	3.4473	3.8434	3.3291	2.5573		4.3435	4.9393	3.9798	3.9798
H9	3.9651	3.4661	2.1825	1.0950	2.1459	3.4749	2.6435	4.3435		2.5090	4.1444	4.1444
H10	3.4688	3.8367	3.4252	2.1276	1.0981	2.2008	4.4791	4.9393	2.5090		2.5320	2.5320
H11	2.0552	3.0581	3.6378	3.2070	2.1260	1.1130	4.8289	3.9798	4.1444	2.5320		1.7235
H12	2.0552	3.0581	3.6378	3.2070	2.1260	1.1130	4.8289	3.9798	4.1444	2.5320	1.7235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.713	N1	C2	H8	118.947
N1	C6	C5	119.034	N1	C6	H11	107.571
N1	C6	H12	107.571	C2	N1	C6	118.000
C2	C3	C4	115.002	C2	C3	O7	120.594
C3	N1	H8	56.878	C3	C4	C5	119.462
C3	C4	H9	117.311	C4	C3	O7	124.404
C4	C5	C6	121.790	C4	C5	H10	121.165
C5	C4	H9	123.227	C5	C6	H11	109.865
C5	C6	H12	109.865	C6	C5	H10	117.045
H11	C6	H12	101.479

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.107
2	C	-0.148
3	C	0.320
4	C	-0.201
5	C	-0.073
6	C	-0.330
7	O	-0.296
8	H	0.154
9	H	0.148
10	H	0.147
11	H	0.192
12	H	0.192

	x	y	z	Total
	1.867	-3.204	0.000	3.708
CHELPG
AIM
ESP

	x	y	z
x	9.041	-0.710	0.000
y	-0.710	13.026	0.000
z	0.000	0.000	4.834

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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