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	hartrees
Energy at 0K	-323.409050
Energy at 298.15K	-323.415493
HF Energy	-323.409050
Nuclear repulsion energy	272.231541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3445	32.22
2	A'	3157	3131	8.13
3	A'	3146	3121	7.62
4	A'	3131	3105	5.94
5	A'	3100	3075	17.44
6	A'	1719	1705	429.83
7	A'	1614	1601	34.57
8	A'	1536	1523	42.23
9	A'	1457	1445	1.34
10	A'	1419	1407	3.67
11	A'	1352	1341	1.05
12	A'	1206	1196	20.40
13	A'	1190	1180	0.55
14	A'	1127	1118	14.95
15	A'	1079	1071	17.80
16	A'	995	987	2.19
17	A'	968	960	10.72
18	A'	783	777	7.35
19	A'	597	592	1.17
20	A'	529	524	4.64
21	A'	438	435	6.31
22	A"	963	955	0.01
23	A"	883	876	0.10
24	A"	824	817	11.23
25	A"	737	731	76.09
26	A"	704	698	0.91
27	A"	678	672	29.06
28	A"	468	464	33.98
29	A"	378	375	2.57
30	A"	167	165	1.49

Atom	x (Å)	y (Å)
N1	-1.150	0.246
C2	0.000	1.082
C3	1.258	0.313
C4	1.272	-1.061
C5	0.046	-1.823
C6	-1.141	-1.135
O7	-0.108	2.313
H8	2.174	0.906
H9	2.225	-1.601
H10	0.059	-2.913
H11	-2.120	-1.618
H12	-2.037	0.751

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4214	2.4086	2.7526	2.3900	1.3809	2.3144	3.3883	3.8475	3.3824	2.1017	1.0205
C2	1.4214		1.4744	2.4925	2.9055	2.4928	1.2358	2.1808	3.4855	3.9951	3.4330	2.0634
C3	2.4086	1.4744		1.3741	2.4559	2.8013	2.4223	1.0910	2.1440	3.4411	3.8910	3.3236
C4	2.7526	2.4925	1.3741		1.4439	2.4140	3.6458	2.1637	1.0950	2.2136	3.4380	3.7729
C5	2.3900	2.9055	2.4559	1.4439		1.3717	4.1390	3.4605	2.1910	1.0896	2.1757	3.3111
C6	1.3809	2.4928	2.8013	2.4140	1.3717		3.5989	3.8920	3.3981	2.1449	1.0924	2.0878
O7	2.3144	1.2358	2.4223	3.6458	4.1390	3.5989		2.6809	4.5565	5.2284	4.4160	2.4816
H8	3.3883	2.1808	1.0910	2.1637	3.4605	3.8920	2.6809		2.5069	4.3649	4.9807	4.2132
H9	3.8475	3.4855	2.1440	1.0950	2.1910	3.3981	4.5565	2.5069		2.5328	4.3457	4.8678
H10	3.3824	3.9951	3.4411	2.2136	1.0896	2.1449	5.2284	4.3649	2.5328		2.5348	4.2208
H11	2.1017	3.4330	3.8910	3.4380	2.1757	1.0924	4.4160	4.9807	4.3457	2.5348		2.3706
H12	1.0205	2.0634	3.3236	3.7729	3.3111	2.0878	2.4816	4.2132	4.8678	4.2208	2.3706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.545	N1	C2	O7	120.984
N1	C6	C5	120.515	N1	C6	H11	115.878
C2	N1	C6	125.625	C2	N1	H12	114.342
C2	C3	C4	122.049	C2	C3	H8	115.629
C3	C2	O7	126.471	C3	C4	C5	121.242
C3	C4	H9	120.108	C4	C3	H8	122.322
C4	C5	C6	118.024	C4	C5	H10	121.151
C5	C4	H9	118.650	C5	C6	H11	123.607
C6	N1	H12	120.033	C6	C5	H10	120.825

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: BLYP/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	-0.557
2	C	0.542
3	C	-0.170
4	C	-0.071
5	C	-0.146
6	C	0.102
7	O	-0.505
8	H	0.121
9	H	0.117
10	H	0.114
11	H	0.139
12	H	0.314

	x	y	z	Total
	-1.215	-3.783	0.000	3.974
CHELPG
AIM
ESP

	x	y	z
x	10.290	0.035	0.000
y	0.035	12.356	0.000
z	0.000	0.000	3.345

<r²>	179.727
(<r²>)^1/2	13.406

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)