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	hartrees
Energy at 0K	-323.267837
Energy at 298.15K	-323.261047
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3087	15.47
2	A	3184	3058	7.25
3	A	3125	3001	40.62
4	A	3093	2970	1.68
5	A	3006	2887	1.87
6	A	1812	1741	230.35
7	A	1718	1650	52.45
8	A	1613	1549	142.22
9	A	1447	1389	12.80
10	A	1443	1386	34.01
11	A	1419	1363	13.78
12	A	1343	1289	3.04
13	A	1218	1170	24.38
14	A	1190	1143	1.30
15	A	1153	1108	57.81
16	A	1020	980	0.73
17	A	1006	966	4.42
18	A	996	956	2.18
19	A	975	936	32.71
20	A	960	922	0.47
21	A	931	894	4.93
22	A	767	736	5.25
23	A	718	690	42.92
24	A	605	581	1.23
25	A	575	552	0.24
26	A	530	509	2.35
27	A	470	451	2.35
28	A	441	424	3.03
29	A	271	260	2.54
30	A	63	61	2.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.367	-1.281	0.149
C2	1.048	-0.043	0.015
C3	0.259	1.259	0.188
C4	-1.211	1.130	-0.065
C5	-1.768	-0.089	-0.148
C6	-0.921	-1.266	0.043
O7	2.240	-0.023	-0.209
H8	0.722	2.022	-0.448
H9	-1.807	2.037	-0.152
H10	-2.832	-0.232	-0.310
H11	-1.423	-2.235	0.115
H12	0.418	1.612	1.221

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4196	2.5421	2.8895	2.4630	1.2922	2.2846	3.3748	3.9775	3.3971	2.0282	3.0859
C2	1.4196		1.5316	2.5466	2.8208	2.3182	1.2130	2.1406	3.5355	3.8979	3.3046	2.1427
C3	2.5421	1.5316		1.4972	2.4568	2.7907	2.3926	1.0960	2.2334	3.4676	3.8781	1.1035
C4	2.8895	2.5466	1.4972		1.3426	2.4164	3.6414	2.1625	1.0880	2.1316	3.3770	2.1311
C5	2.4630	2.8208	2.4568	1.3426		1.4631	4.0086	3.2772	2.1255	1.0858	2.1901	3.0899
C6	1.2922	2.3182	2.7907	2.4164	1.4631		3.4058	3.7079	3.4251	2.2010	1.0935	3.3866
O7	2.2846	1.2130	2.3926	3.6414	4.0086	3.4058		2.5577	4.5408	5.0768	4.2909	2.8354
H8	3.3748	2.1406	1.0960	2.1625	3.2772	3.7079	2.5577		2.5457	4.2102	4.7995	1.7455
H9	3.9775	3.5355	2.2334	1.0880	2.1255	3.4251	4.5408	2.5457		2.4949	4.2974	2.6488
H10	3.3971	3.8979	3.4676	2.1316	1.0858	2.2010	5.0768	4.2102	2.4949		2.4855	4.0387
H11	2.0282	3.3046	3.8781	3.3770	2.1901	1.0935	4.2909	4.7995	4.2974	2.4855		4.4064
H12	3.0859	2.1427	1.1035	2.1311	3.0899	3.3866	2.8354	1.7455	2.6488	4.0387	4.4064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.893	N1	C2	O7	120.211
N1	C6	C5	126.634	N1	C6	H11	116.209
C2	N1	C6	117.419	C2	C3	C4	114.442
C2	C3	H8	107.952	C2	C3	H12	107.700
C3	C2	O7	120.883	C3	C4	C5	119.698
C3	C4	H9	118.661	C4	C3	H8	112.078
C4	C3	H12	109.122	C4	C5	C6	118.860
C4	C5	H10	122.402	C5	C4	H9	121.622
C5	C6	H11	117.153	C6	C5	H10	118.686
H8	C3	H12	105.045

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

using model chemistry: G3B3

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	-0.402
2	C	0.538
3	C	-0.416
4	C	-0.085
5	C	-0.125
6	C	0.056
7	O	-0.433
8	H	0.199
9	H	0.159
10	H	0.148
11	H	0.158
12	H	0.203

	x	y	z	Total
	-4.548	2.212	0.368	5.071
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	176.898
(<r²>)^1/2	13.300

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

using model chemistry: G3B3

States and conformations

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