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	hartrees
Energy at 0K	-321.529141
Energy at 298.15K	-321.535890
HF Energy	-321.529141
Nuclear repulsion energy	273.585848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3053	5.75
2	A'	3357	3017	10.68
3	A'	3346	3007	24.06
4	A'	3208	2882	20.09
5	A'	2010	1806	338.00
6	A'	1924	1729	69.63
7	A'	1851	1663	8.38
8	A'	1602	1439	3.43
9	A'	1553	1395	7.48
10	A'	1529	1374	17.51
11	A'	1475	1325	2.04
12	A'	1399	1257	21.50
13	A'	1267	1138	3.76
14	A'	1106	993	11.23
15	A'	1049	943	24.98
16	A'	954	857	3.86
17	A'	818	735	5.94
18	A'	615	553	3.82
19	A'	555	499	9.16
20	A'	481	432	27.40
21	A"	3231	2903	14.91
22	A"	1378	1238	0.14
23	A"	1156	1039	4.32
24	A"	1093	982	27.51
25	A"	1037	931	1.12
26	A"	883	793	37.05
27	A"	654	588	4.11
28	A"	419	377	17.32
29	A"	344	309	11.10
30	A"	128	115	1.13

Atom	x (Å)	y (Å)	z (Å)
N1	-1.266	-1.015	0.000
C2	-1.240	0.237	0.000
C3	0.000	1.085	0.000
C4	1.272	0.347	0.000
C5	1.245	-0.977	0.000
C6	-0.031	-1.762	0.000
O7	-0.085	2.277	0.000
H8	-2.169	0.785	0.000
H9	2.181	0.919	0.000
H10	2.160	-1.546	0.000
H11	-0.053	-2.421	0.864
H12	-0.053	-2.421	-0.864

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2520	2.4515	2.8799	2.5112	1.4431	3.4968	2.0140	3.9523	3.4662	2.0484	2.0484
C2	1.2520		1.5020	2.5141	2.7656	2.3358	2.3439	1.0790	3.4884	3.8386	3.0367	3.0367
C3	2.4515	1.5020		1.4702	2.4083	2.8467	1.1951	2.1897	2.1876	3.4036	3.6113	3.6113
C4	2.8799	2.5141	1.4702		1.3240	2.4789	2.3591	3.4687	1.0743	2.0909	3.1882	3.1882
C5	2.5112	2.7656	2.4083	1.3240		1.4984	3.5149	3.8421	2.1141	1.0771	2.1256	2.1256
C6	1.4431	2.3358	2.8467	2.4789	1.4984		4.0389	3.3255	3.4757	2.2012	1.0871	1.0871
O7	3.4968	2.3439	1.1951	2.3591	3.5149	4.0389		2.5626	2.6421	4.4331	4.7769	4.7769
H8	2.0140	1.0790	2.1897	3.4687	3.8421	3.3255	2.5626		4.3524	4.9165	3.9379	3.9379
H9	3.9523	3.4884	2.1876	1.0743	2.1141	3.4757	2.6421	4.3524		2.4650	4.1103	4.1103
H10	3.4662	3.8386	3.4036	2.0909	1.0771	2.2012	4.4331	4.9165	2.4650		2.5312	2.5312
H11	2.0484	3.0367	3.6113	3.1882	2.1256	1.0871	4.7769	3.9379	4.1103	2.5312		1.7279
H12	2.0484	3.0367	3.6113	3.1882	2.1256	1.0871	4.7769	3.9379	4.1103	2.5312	1.7279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.548	N1	C2	H8	119.362
N1	C6	C5	117.224	N1	C6	H11	107.273
N1	C6	H12	107.273	C2	N1	C6	119.993
C2	C3	C4	115.521	C2	C3	O7	120.274
C3	N1	H8	57.734	C3	C4	C5	118.964
C3	C4	H9	117.726	C4	C3	O7	124.206
C4	C5	C6	122.750	C4	C5	H10	120.760
C5	C4	H9	123.310	C5	C6	H11	109.567
C5	C6	H12	109.567	C6	C5	H10	116.490
H11	C6	H12	105.259

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

using model chemistry: HF/6-31G*

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	-0.449
2	C	0.015
3	C	0.470
4	C	-0.240
5	C	-0.194
6	C	-0.153
7	O	-0.544
8	H	0.226
9	H	0.231
10	H	0.217
11	H	0.210
12	H	0.210

	x	y	z	Total
	2.028	-3.134	0.000	3.733
CHELPG
AIM
ESP

	x	y	z
x	7.296	-0.654	0.000
y	-0.654	12.264	0.002
z	0.000	0.002	4.102

<r²>	177.964
(<r²>)^1/2	13.340

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

using model chemistry: HF/6-31G*

States and conformations

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