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	hartrees
Energy at 0K	-321.723838
Energy at 298.15K	-321.729979
Nuclear repulsion energy	273.001875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3100	1.77
2	A'	3097	3063	4.18
3	A'	2995	2962	31.71
4	A'	2931	2899	0.49
5	A'	1769	1750	206.74
6	A'	1707	1688	89.89
7	A'	1658	1640	44.78
8	A'	1379	1363	52.35
9	A'	1354	1339	13.85
10	A'	1316	1301	0.69
11	A'	1297	1283	52.51
12	A'	1193	1180	48.61
13	A'	1087	1075	11.97
14	A'	980	969	5.20
15	A'	933	922	16.51
16	A'	903	893	10.04
17	A'	794	785	4.79
18	A'	578	572	0.32
19	A'	536	530	1.81
20	A'	456	451	2.81
21	A"	2953	2921	0.00
22	A"	1122	1109	0.03
23	A"	986	975	0.28
24	A"	949	939	9.58
25	A"	851	842	19.30
26	A"	758	750	8.31
27	A"	573	567	10.10
28	A"	359	355	0.59
29	A"	291	288	5.54
30	A"	46	46	0.09

Atom	x (Å)	y (Å)	z (Å)
N1	-1.249	0.403	0.000
C2	0.000	1.076	0.000
C3	1.235	0.286	0.000
C4	1.216	-1.057	0.000
C5	-0.070	-1.776	0.000
C6	-1.250	-0.877	0.000
O7	0.021	2.294	0.000
H8	2.172	0.867	0.000
H9	2.152	-1.641	0.000
H10	-0.148	-2.471	0.872
H11	-2.245	-1.377	0.000
H12	-0.148	-2.471	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4188	2.4871	2.8648	2.4778	1.2807	2.2780	3.4519	3.9685	3.1992	2.0401	3.1992
C2	1.4188		1.4665	2.4552	2.8533	2.3193	1.2181	2.1818	3.4669	3.6562	3.3256	3.6562
C3	2.4871	1.4665		1.3429	2.4407	2.7441	2.3466	1.1018	2.1345	3.2059	3.8572	3.2059
C4	2.8648	2.4552	1.3429		1.4737	2.4723	3.5574	2.1478	1.1040	2.1501	3.4755	2.1501
C5	2.4778	2.8533	2.4407	1.4737		1.4830	4.0714	3.4657	2.2265	1.1182	2.2108	1.1182
C6	1.2807	2.3193	2.7441	2.4723	1.4830		3.4169	3.8404	3.4868	2.1248	1.1135	2.1248
O7	2.2780	1.2181	2.3466	3.5574	4.0714	3.4169		2.5810	4.4756	4.8476	4.3146	4.8476
H8	3.4519	2.1818	1.1018	2.1478	3.4657	3.8404	2.5810		2.5084	4.1576	4.9539	4.1576
H9	3.9685	3.4669	2.1345	1.1040	2.2265	3.4868	4.4756	2.5084		2.5965	4.4049	2.5965
H10	3.1992	3.6562	3.2059	2.1501	1.1182	2.1248	4.8476	4.1576	2.5965		2.5205	1.7450
H11	2.0401	3.3256	3.8572	3.4755	2.2108	1.1135	4.3146	4.9539	4.4049	2.5205		2.5205
H12	3.1992	3.6562	3.2059	2.1501	1.1182	2.1248	4.8476	4.1576	2.5965	1.7450	2.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.072	N1	C2	O7	119.325
N1	C6	C5	127.263	N1	C6	H11	116.719
C2	N1	C6	118.361	C2	C3	C4	121.777
C2	C3	H8	115.585	C3	C2	O7	121.603
C3	C4	C5	120.054	C3	C4	H9	121.163
C4	C3	H8	122.639	C4	C5	C6	113.474
C4	C5	H10	111.370	C4	C5	H12	111.370
C5	C4	H9	118.783	C5	C6	H11	116.018
C6	C5	H10	108.732	C6	C5	H12	108.732
H10	C5	H12	102.567

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

using model chemistry: LSDA/cc-pVDZ

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	-0.085
2	C	0.043
3	C	-0.029
4	C	-0.044
5	C	-0.089
6	C	-0.033
7	O	-0.143
8	H	0.039
9	H	0.044
10	H	0.117
11	H	0.062
12	H	0.117

	x	y	z	Total
	1.363	-5.391	0.000	5.560
CHELPG
AIM
ESP

	x	y	z
x	8.882	0.492	0.000
y	0.492	13.045	0.000
z	0.000	0.000	4.571

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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