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	hartrees
Energy at 0K	-323.604884
Energy at 298.15K	-323.611260
HF Energy	-323.604884
Nuclear repulsion energy	273.057968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3089	4.52
2	A'	3156	3054	7.60
3	A'	3074	2974	36.12
4	A'	2991	2894	4.22
5	A'	1758	1701	280.35
6	A'	1710	1654	102.85
7	A'	1659	1605	74.25
8	A'	1430	1384	2.02
9	A'	1416	1370	40.44
10	A'	1407	1361	33.26
11	A'	1371	1326	12.19
12	A'	1227	1187	53.24
13	A'	1141	1104	38.90
14	A'	999	967	1.56
15	A'	959	928	16.83
16	A'	887	858	8.23
17	A'	773	748	10.75
18	A'	594	575	0.18
19	A'	547	529	1.79
20	A'	475	459	2.85
21	A"	3000	2903	2.06
22	A"	1206	1167	0.01
23	A"	1044	1010	1.44
24	A"	1004	972	9.78
25	A"	882	853	23.11
26	A"	802	776	15.03
27	A"	610	590	5.41
28	A"	378	366	2.03
29	A"	317	306	2.81
30	A"	69	66	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.251	0.395	0.000
C2	0.000	1.088	0.000
C3	1.247	0.282	0.000
C4	1.222	-1.049	0.000
C5	-0.073	-1.788	0.000
C6	-1.263	-0.875	0.000
O7	0.022	2.293	0.000
H8	2.168	0.849	0.000
H9	2.138	-1.629	0.000
H10	-0.143	-2.455	0.868
H11	-2.237	-1.367	0.000
H12	-0.143	-2.455	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4297	2.5003	2.8642	2.4815	1.2707	2.2853	3.4485	3.9474	3.1787	2.0195	3.1787
C2	1.4297		1.4842	2.4617	2.8770	2.3338	1.2060	2.1807	3.4569	3.6499	3.3210	3.6499
C3	2.5003	1.4842		1.3319	2.4553	2.7634	2.3548	1.0811	2.1088	3.1900	3.8543	3.1900
C4	2.8642	2.4617	1.3319		1.4908	2.4907	3.5517	2.1204	1.0838	2.1429	3.4735	2.1429
C5	2.4815	2.8770	2.4553	1.4908		1.5000	4.0830	3.4601	2.2161	1.0963	2.2049	1.0963
C6	1.2707	2.3338	2.7634	2.4907	1.5000		3.4191	3.8390	3.4829	2.1216	1.0914	2.1216
O7	2.2853	1.2060	2.3548	3.5517	4.0830	3.4191		2.5868	4.4567	4.8297	4.3014	4.8297
H8	3.4485	2.1807	1.0811	2.1204	3.4601	3.8390	2.5868		2.4778	4.1237	4.9304	4.1237
H9	3.9474	3.4569	2.1088	1.0838	2.2161	3.4829	4.4567	2.4778		2.5763	4.3825	2.5763
H10	3.1787	3.6499	3.1900	2.1429	1.0963	2.1216	4.8297	4.1237	2.5763		2.5139	1.7353
H11	2.0195	3.3210	3.8543	3.4735	2.2049	1.0914	4.3014	4.9304	4.3825	2.5139		2.5139
H12	3.1787	3.6499	3.1900	2.1429	1.0963	2.1216	4.8297	4.1237	2.5763	1.7353	2.5139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.184	N1	C2	O7	119.995
N1	C6	C5	126.983	N1	C6	H11	117.309
C2	N1	C6	119.477	C2	C3	C4	121.801
C2	C3	H8	115.551	C3	C2	O7	121.821
C3	C4	C5	120.781	C3	C4	H9	121.275
C4	C3	H8	122.648	C4	C5	C6	112.774
C4	C5	H10	110.933	C4	C5	H12	110.933
C5	C4	H9	117.944	C5	C6	H11	115.709
C6	C5	H10	108.602	C6	C5	H12	108.602
H10	C5	H12	104.641

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.231
2	C	0.396
3	C	-0.179
4	C	-0.503
5	C	0.119
6	C	-0.384
7	O	-0.655
8	H	0.327
9	H	0.288
10	H	0.173
11	H	0.476
12	H	0.173

	x	y	z	Total
	1.515	-5.894	0.000	6.086
CHELPG
AIM
ESP

	x	y	z
x	9.915	0.222	0.000
y	0.222	14.158	0.000
z	0.000	0.000	6.480

<r²>	178.720
(<r²>)^1/2	13.369

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)