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	hartrees
Energy at 0K	-323.491857
Energy at 298.15K	-323.498037
HF Energy	-323.491857
Nuclear repulsion energy	270.719647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3086	9.26
2	A'	3184	3055	18.78
3	A'	3141	3013	38.45
4	A'	3045	2921	4.46
5	A'	1753	1682	179.94
6	A'	1705	1635	20.14
7	A'	1629	1562	11.72
8	A'	1446	1388	18.11
9	A'	1438	1380	7.02
10	A'	1407	1350	4.07
11	A'	1340	1285	9.86
12	A'	1262	1211	16.83
13	A'	1160	1113	11.77
14	A'	1021	979	24.73
15	A'	976	936	4.86
16	A'	935	897	9.78
17	A'	757	726	10.54
18	A'	551	529	5.93
19	A'	509	488	9.67
20	A'	432	415	15.71
21	A"	3073	2948	2.36
22	A"	1249	1198	4.01
23	A"	1028	986	0.09
24	A"	1002	961	1.02
25	A"	924	886	1.63
26	A"	787	755	34.56
27	A"	534	512	0.21
28	A"	457	438	2.72
29	A"	256	246	2.66
30	A"	60	58	12.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.158	-1.246	0.000
C2	-1.268	0.205	0.000
C3	0.000	1.070	0.000
C4	1.286	0.333	0.000
C5	1.282	-1.017	0.000
C6	0.010	-1.767	0.000
O7	-0.061	2.290	0.000
H8	-1.873	0.490	0.871
H9	2.195	0.929	0.000
H10	2.207	-1.592	0.000
H11	0.078	-2.857	0.000
H12	-1.873	0.490	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4547	2.5887	2.9094	2.4510	1.2786	3.7018	2.0693	3.9961	3.3831	2.0310	2.0693
C2	1.4547		1.5345	2.5565	2.8277	2.3491	2.4090	1.0980	3.5373	3.9119	3.3448	1.0980
C3	2.5887	1.5345		1.4815	2.4493	2.8363	1.2217	2.1449	2.1993	3.4574	3.9277	2.1449
C4	2.9094	2.5565	1.4815		1.3505	2.4572	2.3750	3.2799	1.0868	2.1341	3.4116	3.2799
C5	2.4510	2.8277	2.4493	1.3505		1.4770	3.5693	3.6034	2.1492	1.0888	2.1993	3.6034
C6	1.2786	2.3491	2.8363	2.4572	1.4770		4.0571	3.0651	3.4699	2.2047	1.0928	3.0651
O7	3.7018	2.4090	1.2217	2.3750	3.5693	4.0571		2.6980	2.6344	4.4955	5.1490	2.6980
H8	2.0693	1.0980	2.1449	3.2799	3.6034	3.0651	2.6980		4.1827	4.6625	3.9710	1.7413
H9	3.9961	3.5373	2.1993	1.0868	2.1492	3.4699	2.6344	4.1827		2.5203	4.3377	4.1827
H10	3.3831	3.9119	3.4574	2.1341	1.0888	2.2047	4.4955	4.6625	2.5203		2.4773	4.6625
H11	2.0310	3.3448	3.9277	3.4116	2.1993	1.0928	5.1490	3.9710	4.3377	2.4773		3.9710
H12	2.0693	1.0980	2.1449	3.2799	3.6034	3.0651	2.6980	1.7413	4.1827	4.6625	3.9710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.976	N1	C2	H8	107.498
N1	C2	H12	107.498	N1	C6	C5	125.460
N1	C6	H11	117.629	C2	N1	C6	118.370
C2	C3	C4	115.901	C2	C3	O7	121.446
C3	C2	H8	107.987	C3	C2	H12	107.987
C3	C4	C5	119.661	C3	C4	H9	116.976
C4	C3	O7	122.653	C4	C5	C6	120.632
C4	C5	H10	121.698	C5	C4	H9	123.363
C5	C6	H11	116.912	C6	C5	H10	117.670
H8	C2	H12	104.925

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

using model chemistry: TPSSh/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	-0.375
2	C	-0.279
3	C	0.423
4	C	-0.166
5	C	-0.165
6	C	0.047
7	O	-0.476
8	H	0.222
9	H	0.190
10	H	0.182
11	H	0.175
12	H	0.222

	x	y	z	Total
	1.723	-2.227	0.000	2.815
CHELPG
AIM
ESP

	x	y	z
x	9.440	-0.526	0.000
y	-0.526	11.464	0.000
z	0.000	0.000	4.207

<r²>	179.815
(<r²>)^1/2	13.410

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

using model chemistry: TPSSh/6-31G*

States and conformations

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