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	hartrees
Energy at 0K	-323.354478
Energy at 298.15K
HF Energy	-323.354478
Nuclear repulsion energy	270.489491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3090	12.37
2	A	3103	3059	21.09
3	A	3051	3007	40.79
4	A	2995	2952	2.58
5	A	2972	2930	4.82
6	A	1694	1670	199.07
7	A	1647	1623	15.49
8	A	1569	1547	12.90
9	A	1392	1372	16.17
10	A	1375	1356	5.06
11	A	1350	1331	11.74
12	A	1286	1268	10.01
13	A	1214	1196	15.33
14	A	1204	1187	3.89
15	A	1126	1110	15.07
16	A	998	984	0.11
17	A	988	974	25.97
18	A	968	954	0.52
19	A	959	945	4.31
20	A	906	893	10.20
21	A	894	881	2.07
22	A	761	750	35.75
23	A	737	727	10.74
24	A	548	540	7.57
25	A	521	513	0.55
26	A	506	499	9.35
27	A	443	437	2.15
28	A	434	428	13.48
29	A	246	243	2.62
30	A	6i	6i	11.92

Atom	x (Å)	y (Å)	z (Å)
N1	1.216	-1.201	0.000
C2	-0.241	-1.253	-0.000
C3	-1.069	0.037	0.000
C4	-0.297	1.291	-0.000
C5	1.056	1.244	-0.000
C6	1.766	-0.040	0.000
O7	-2.293	0.010	0.000
H8	-0.552	-1.855	0.868
H9	-0.857	2.224	-0.000
H10	1.652	2.157	-0.000
H11	2.860	-0.010	0.000
H12	-0.552	-1.855	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4579	2.5988	2.9154	2.4501	1.2852	3.7124	2.0752	4.0039	3.3864	2.0306	2.0752
C2	1.4579		1.5329	2.5450	2.8141	2.3455	2.4100	1.1013	3.5319	3.9005	3.3414	1.1013
C3	2.5988	1.5329		1.4732	2.4445	2.8363	1.2242	2.1449	2.1982	3.4498	3.9299	2.1449
C4	2.9154	2.5450	1.4732		1.3540	2.4548	2.3718	3.2738	1.0886	2.1325	3.4148	3.2738
C5	2.4501	2.8141	2.4445	1.3540		1.4665	3.5694	3.5978	2.1499	1.0903	2.1969	3.5977
C6	1.2852	2.3455	2.8363	2.4548	1.4665		4.0595	3.0695	3.4649	2.1997	1.0948	3.0695
O7	3.7124	2.4100	1.2242	2.3718	3.5694	4.0595		2.6957	2.6392	4.4913	5.1536	2.6957
H8	2.0752	1.1013	2.1449	3.2738	3.5978	3.0695	2.6957		4.1822	4.6592	3.9751	1.7367
H9	4.0039	3.5319	2.1982	1.0886	2.1499	3.4649	2.6392	4.1822		2.5096	4.3372	4.1822
H10	3.3864	3.9005	3.4498	2.1325	1.0903	2.1997	4.4913	4.6592	2.5096		2.4813	4.6592
H11	2.0306	3.3414	3.9299	3.4148	2.1969	1.0948	5.1536	3.9751	4.3372	2.4813		3.9751
H12	2.0752	1.1013	2.1449	3.2738	3.5977	3.0695	2.6957	1.7367	4.1822	4.6592	3.9751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.570	N1	C2	H8	107.535
N1	C2	H12	107.535	N1	C6	C5	125.706
N1	C6	H11	116.788	C2	N1	C6	117.383
C2	C3	C4	115.901	C2	C3	O7	121.433
C3	C2	H8	107.875	C3	C2	H12	107.877
C3	C4	C5	119.517	C3	C4	H9	117.374
C4	C3	O7	122.666	C4	C5	C6	120.922
C4	C5	H10	121.152	C5	C4	H9	123.110
C5	C6	H11	117.505	C6	C5	H10	117.926
H8	C2	H12	104.306

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

using model chemistry: B97D3/6-311G**

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	-0.273
2	C	-0.105
3	C	0.135
4	C	-0.044
5	C	-0.134
6	C	0.061
7	O	-0.306
8	H	0.162
9	H	0.115
10	H	0.107
11	H	0.119
12	H	0.162

	x	y	z	Total
	2.282	1.570	0.000	2.770
CHELPG
AIM
ESP

	x	y	z
x	12.116	0.476	0.000
y	0.476	10.180	0.000
z	0.000	0.000	4.887

<r²>	180.513
(<r²>)^1/2	13.435

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

using model chemistry: B97D3/6-311G**

States and conformations

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