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	hartrees
Energy at 0K	-323.221537
Energy at 298.15K	-323.227717
HF Energy	-323.221537
Nuclear repulsion energy	272.998957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3091	10.97
2	A	3097	3060	4.33
3	A	3025	2989	32.93
4	A	3022	2985	1.53
5	A	2921	2885	0.43
6	A	1721	1700	210.17
7	A	1640	1620	58.68
8	A	1528	1509	113.53
9	A	1382	1366	19.87
10	A	1355	1339	11.84
11	A	1354	1338	35.98
12	A	1268	1253	3.17
13	A	1167	1153	27.08
14	A	1126	1113	13.71
15	A	1097	1084	26.35
16	A	985	973	3.78
17	A	974	962	3.36
18	A	962	951	6.59
19	A	945	933	18.47
20	A	930	919	9.27
21	A	884	873	5.34
22	A	755	746	4.47
23	A	681	673	53.20
24	A	600	593	1.81
25	A	562	555	0.12
26	A	512	506	0.96
27	A	450	445	2.03
28	A	410	405	6.64
29	A	265	262	2.44
30	A	88	87	3.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.364	-1.282	0.188
C2	1.057	-0.044	0.095
C3	0.261	1.254	0.227
C4	-1.195	1.134	-0.077
C5	-1.755	-0.085	-0.183
C6	-0.926	-1.262	0.044
O7	2.211	-0.029	-0.293
H8	0.751	2.018	-0.394
H9	-1.785	2.045	-0.197
H10	-2.816	-0.221	-0.394
H11	-1.435	-2.233	0.101
H12	0.387	1.608	1.268

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4219	2.5378	2.8872	2.4621	1.2980	2.2833	3.3732	3.9793	3.4025	2.0374	3.0848
C2	1.4219		1.5276	2.5472	2.8263	2.3277	1.2178	2.1412	3.5390	3.9079	3.3177	2.1334
C3	2.5378	1.5276		1.4928	2.4549	2.7875	2.3911	1.1002	2.2345	3.4686	3.8801	1.1062
C4	2.8872	2.5472	1.4928		1.3452	2.4136	3.6059	2.1607	1.0923	2.1361	3.3805	2.1298
C5	2.4621	2.8263	2.4549	1.3452		1.4578	3.9685	3.2781	2.1304	1.0901	2.1910	3.0917
C6	1.2980	2.3277	2.7875	2.4136	1.4578		3.3876	3.7095	3.4253	2.2019	1.0986	3.3844
O7	2.2833	1.2178	2.3911	3.6059	3.9685	3.3876		2.5169	4.5033	5.0320	4.2794	2.9055
H8	3.3732	2.1412	1.1002	2.1607	3.2781	3.7095	2.5169		2.5430	4.2111	4.8062	1.7503
H9	3.9793	3.5390	2.2345	1.0923	2.1304	3.4253	4.5033	2.5430		2.4978	4.3035	2.6557
H10	3.4025	3.9079	3.4686	2.1361	1.0901	2.2019	5.0320	4.2111	2.4978		2.4904	4.0455
H11	2.0374	3.3177	3.8801	3.3805	2.1910	1.0986	4.2794	4.8062	4.3035	2.4904		4.4088
H12	3.0848	2.1334	1.1062	2.1298	3.0917	3.3844	2.9055	1.7503	2.6557	4.0455	4.4088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.685	N1	C2	O7	119.561
N1	C6	C5	126.521	N1	C6	H11	116.197
C2	N1	C6	117.623	C2	C3	C4	114.983
C2	C3	H8	108.042	C2	C3	H12	107.104
C3	C2	O7	120.725	C3	C4	C5	119.676
C3	C4	H9	118.812	C4	C3	H8	111.988
C4	C3	H12	109.159	C4	C5	C6	118.824
C4	C5	H10	122.249	C5	C4	H9	121.509
C5	C6	H11	117.282	C6	C5	H10	118.881
H8	C3	H12	104.989

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.117
2	C	0.119
3	C	-0.071
4	C	-0.114
5	C	-0.097
6	C	-0.028
7	O	-0.224
8	H	0.095
9	H	0.121
10	H	0.112
11	H	0.103
12	H	0.099

	x	y	z	Total
	-4.453	2.194	0.545	4.994
CHELPG
AIM
ESP

	x	y	z
x	12.516	0.375	0.121
y	0.375	11.035	0.044
z	0.121	0.044	6.322

<r²>	175.753
(<r²>)^1/2	13.257

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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