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	hartrees
Energy at 0K	-321.838529
Energy at 298.15K	-321.844689
Nuclear repulsion energy	274.532009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3085	1.46
2	A'	3084	3050	3.76
3	A'	2984	2952	29.95
4	A'	2922	2890	0.54
5	A'	1753	1734	207.87
6	A'	1697	1679	117.47
7	A'	1646	1628	51.16
8	A'	1383	1368	33.09
9	A'	1363	1348	25.25
10	A'	1328	1314	9.13
11	A'	1319	1305	55.02
12	A'	1201	1188	50.93
13	A'	1101	1089	15.05
14	A'	984	973	4.32
15	A'	941	931	17.76
16	A'	902	892	10.52
17	A'	792	783	7.02
18	A'	584	578	0.27
19	A'	539	533	1.73
20	A'	461	456	2.50
21	A"	2937	2905	0.08
22	A"	1136	1123	0.00
23	A"	999	988	0.41
24	A"	955	945	11.35
25	A"	856	846	23.26
26	A"	761	753	10.37
27	A"	574	568	9.89
28	A"	362	358	1.02
29	A"	298	295	4.65
30	A"	32	31	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.240	0.395	0.000
C2	0.000	1.073	0.000
C3	1.229	0.286	0.000
C4	1.209	-1.046	0.000
C5	-0.068	-1.766	0.000
C6	-1.246	-0.877	0.000
O7	0.019	2.284	0.000
H8	2.159	0.859	0.000
H9	2.138	-1.626	0.000
H10	-0.143	-2.456	0.865
H11	-2.231	-1.373	0.000
H12	-0.143	-2.456	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4131	2.4716	2.8419	2.4583	1.2719	2.2706	3.4305	3.9359	3.1748	2.0271	3.1748
C2	1.4131		1.4594	2.4398	2.8397	2.3136	1.2119	2.1695	3.4425	3.6360	3.3107	3.6360
C3	2.4716	1.4594		1.3325	2.4281	2.7346	2.3361	1.0923	2.1166	3.1859	3.8377	3.1859
C4	2.8419	2.4398	1.3325		1.4666	2.4609	3.5369	2.1292	1.0943	2.1364	3.4560	2.1364
C5	2.4583	2.8397	2.4281	1.4666		1.4754	4.0515	3.4431	2.2104	1.1089	2.1982	1.1089
C6	1.2719	2.3136	2.7346	2.4609	1.4754		3.4050	3.8219	3.4652	2.1114	1.1034	2.1114
O7	2.2706	1.2119	2.3361	3.5369	4.0515	3.4050		2.5708	4.4471	4.8214	4.2945	4.8214
H8	3.4305	2.1695	1.0923	2.1292	3.4431	3.8219	2.5708		2.4853	4.1278	4.9252	4.1278
H9	3.9359	3.4425	2.1166	1.0943	2.2104	3.4652	4.4471	2.4853		2.5765	4.3760	2.5765
H10	3.1748	3.6360	3.1859	2.1364	1.1089	2.1114	4.8214	4.1278	2.5765		2.5062	1.7299
H11	2.0271	3.3107	3.8377	3.4560	2.1982	1.1034	4.2945	4.9252	4.3760	2.5062		2.5062
H12	3.1748	3.6360	3.1859	2.1364	1.1089	2.1114	4.8214	4.1278	2.5765	1.7299	2.5062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.725	N1	C2	O7	119.572
N1	C6	C5	126.808	N1	C6	H11	116.990
C2	N1	C6	118.917	C2	C3	C4	121.760
C2	C3	H8	115.723	C3	C2	O7	121.703
C3	C4	C5	120.255	C3	C4	H9	121.122
C4	C3	H8	122.517	C4	C5	C6	113.535
C4	C5	H10	111.344	C4	C5	H12	111.344
C5	C4	H9	118.623	C5	C6	H11	116.201
C6	C5	H10	108.742	C6	C5	H12	108.742
H10	C5	H12	102.529

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

using model chemistry: LSDA/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	-0.110
2	C	0.177
3	C	-0.193
4	C	-0.116
5	C	-0.179
6	C	-0.054
7	O	-0.223
8	H	0.142
9	H	0.136
10	H	0.139
11	H	0.141
12	H	0.139

	x	y	z	Total
	1.466	-5.773	0.000	5.957
CHELPG
AIM
ESP

	x	y	z
x	9.531	0.365	0.000
y	0.365	13.713	0.000
z	0.000	0.000	5.579

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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