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	hartrees
Energy at 0K	-323.250480
Energy at 298.15K	-323.256836
Nuclear repulsion energy	272.075193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3103	13.62
2	A	3217	3068	5.39
3	A	3184	3036	31.15
4	A	3115	2970	0.23
5	A	3029	2889	0.62
6	A	1748	1667	179.42
7	A	1725	1646	50.88
8	A	1611	1537	158.09
9	A	1458	1390	45.90
10	A	1454	1386	5.50
11	A	1430	1364	22.29
12	A	1359	1296	3.95
13	A	1234	1177	15.72
14	A	1212	1156	3.46
15	A	1172	1118	52.09
16	A	1040	992	3.38
17	A	1032	984	0.93
18	A	1023	975	2.87
19	A	992	946	33.94
20	A	970	925	7.93
21	A	945	902	4.42
22	A	778	742	3.91
23	A	741	707	57.86
24	A	610	582	1.56
25	A	582	555	0.21
26	A	535	510	2.59
27	A	472	450	2.62
28	A	454	433	2.51
29	A	276	263	3.74
30	A	58	55	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.345	-1.279	0.126
C2	1.044	-0.047	0.013
C3	0.276	1.253	0.166
C4	-1.196	1.138	-0.058
C5	-1.777	-0.072	-0.130
C6	-0.952	-1.261	0.040
O7	2.262	-0.047	-0.181
H8	0.731	1.991	-0.503
H9	-1.776	2.051	-0.135
H10	-2.842	-0.193	-0.275
H11	-1.452	-2.224	0.114
H12	0.460	1.639	1.181

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4208	2.5329	2.8719	2.4539	1.3001	2.2995	3.3519	3.9571	3.3908	2.0304	3.1050
C2	1.4208		1.5181	2.5352	2.8245	2.3366	1.2331	2.1255	3.5188	3.8999	3.3135	2.1333
C3	2.5329	1.5181		1.4928	2.4608	2.8005	2.3989	1.0949	2.2225	3.4652	3.8827	1.1021
C4	2.8719	2.5352	1.4928		1.3445	2.4132	3.6571	2.1535	1.0852	2.1285	3.3759	2.1286
C5	2.4539	2.8245	2.4608	1.3445		1.4563	4.0391	3.2687	2.1239	1.0824	2.1893	3.1070
C6	1.3001	2.3366	2.8005	2.4132	1.4563		3.4431	3.7016	3.4178	2.1935	1.0874	3.4219
O7	2.2995	1.2331	2.3989	3.6571	4.0391	3.4431		2.5689	4.5512	5.1074	4.3153	2.8183
H8	3.3519	2.1255	1.0949	2.1535	3.2687	3.7016	2.5689		2.5349	4.1942	4.7864	1.7416
H9	3.9571	3.5188	2.2225	1.0852	2.1239	3.4178	4.5512	2.5349		2.4889	4.2947	2.6283
H10	3.3908	3.8999	3.4652	2.1285	1.0824	2.1935	5.1074	4.1942	2.4889		2.4914	4.0483
H11	2.0304	3.3135	3.8827	3.3759	2.1893	1.0874	4.3153	4.7864	4.2947	2.4914		4.4407
H12	3.1050	2.1333	1.1021	2.1286	3.1070	3.4219	2.8183	1.7416	2.6283	4.0483	4.4407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.018	N1	C2	O7	119.941
N1	C6	C5	125.712	N1	C6	H11	116.225
C2	N1	C6	118.285	C2	C3	C4	114.703
C2	C3	H8	107.759	C2	C3	H12	107.956
C3	C2	O7	121.025	C3	C4	C5	120.210
C3	C4	H9	118.248	C4	C3	H8	111.727
C4	C3	H12	109.304	C4	C5	C6	118.944
C4	C5	H10	122.213	C5	C4	H9	121.525
C5	C6	H11	118.058	C6	C5	H10	118.809
H8	C3	H12	104.872

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

using model chemistry: B1B95/6-31G

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	-0.340
2	C	0.396
3	C	-0.439
4	C	-0.105
5	C	-0.129
6	C	-0.003
7	O	-0.382
8	H	0.227
9	H	0.181
10	H	0.175
11	H	0.187
12	H	0.232

	x	y	z	Total
	-4.954	2.643	0.364	5.627
CHELPG
AIM
ESP

	x	y	z
x	10.997	0.459	0.069
y	0.459	9.284	0.001
z	0.069	0.001	4.056

<r²>	177.907
(<r²>)^1/2	13.338

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

using model chemistry: B1B95/6-31G

States and conformations

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