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	hartrees
Energy at 0K	-56.979706
Energy at 298.15K	-56.986422
Nuclear repulsion energy	138.975137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3484	57.82
2	A'	3271	3132	9.57
3	A'	3259	3120	7.41
4	A'	3238	3100	5.84
5	A'	3205	3068	17.34
6	A'	1724	1651	401.65
7	A'	1660	1589	210.10
8	A'	1601	1533	32.89
9	A'	1485	1422	0.48
10	A'	1445	1384	9.51
11	A'	1392	1332	1.48
12	A'	1291	1237	23.68
13	A'	1235	1183	10.67
14	A'	1167	1117	14.14
15	A'	1109	1062	24.48
16	A'	1028	984	3.11
17	A'	981	940	12.45
18	A'	820	785	4.18
19	A'	598	572	0.35
20	A'	529	507	5.83
21	A'	435	417	8.05
22	A"	1057	1012	0.21
23	A"	998	956	0.70
24	A"	894	856	10.61
25	A"	802	768	103.24
26	A"	798	764	75.82
27	A"	718	687	40.92
28	A"	511	489	38.64
29	A"	390	373	0.56
30	A"	181	173	4.51

Atom	x (Å)	y (Å)
N1	-1.155	0.240
C2	0.000	1.073
C3	1.265	0.327
C4	1.286	-1.065
C5	0.061	-1.836
C6	-1.143	-1.141
O7	-0.134	2.332
H8	2.178	0.921
H9	2.245	-1.588
H10	0.070	-2.924
H11	-2.115	-1.637
H12	-2.037	0.748

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4241	2.4222	2.7677	2.4061	1.3806	2.3278	3.4022	3.8606	3.3925	2.1078	1.0180
C2	1.4241		1.4685	2.4941	2.9094	2.4910	1.2662	2.1832	3.4814	3.9969	3.4371	2.0632
C3	2.4222	1.4685		1.3920	2.4760	2.8204	2.4447	1.0889	2.1514	3.4637	3.9093	3.3295
C4	2.7677	2.4941	1.3920		1.4473	2.4298	3.6812	2.1772	1.0930	2.2213	3.4482	3.7853
C5	2.4061	2.9094	2.4760	1.4473		1.3904	4.1724	3.4763	2.1981	1.0876	2.1849	3.3289
C6	1.3806	2.4910	2.8204	2.4298	1.3904		3.6160	3.9090	3.4174	2.1563	1.0912	2.0898
O7	2.3278	1.2662	2.4447	3.6812	4.1724	3.6160		2.7084	4.5854	5.2593	4.4354	2.4761
H8	3.4022	2.1832	1.0889	2.1772	3.4763	3.9090	2.7084		2.5103	4.3849	4.9972	4.2190
H9	3.8606	3.4814	2.1514	1.0930	2.1981	3.4174	4.5854	2.5103		2.5525	4.3601	4.8783
H10	3.3925	3.9969	3.4637	2.2213	1.0876	2.1563	5.2593	4.3849	2.5525		2.5354	4.2334
H11	2.1078	3.4371	3.9093	3.4482	2.1849	1.0912	4.4354	4.9972	4.3601	2.5354		2.3861
H12	1.0180	2.0632	3.3295	3.7853	3.3289	2.0898	2.4761	4.2190	4.8783	4.2334	2.3861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.715	N1	C2	O7	119.704
N1	C6	C5	120.523	N1	C6	H11	116.534
C2	N1	C6	125.272	C2	N1	H12	114.279
C2	C3	C4	121.337	C2	C3	H8	116.441
C3	C2	O7	126.581	C3	C4	C5	121.374
C3	C4	H9	119.455	C4	C3	H8	122.222
C4	C5	C6	117.779	C4	C5	H10	121.749
C5	C4	H9	119.170	C5	C6	H11	122.943
C6	N1	H12	120.450	C6	C5	H10	120.473

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B1B95/CEP-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	-0.017
2	C	-0.352
3	C	-0.047
4	C	-0.477
5	C	-0.015
6	C	-0.417
7	O	-0.148
8	H	0.306
9	H	0.273
10	H	0.305
11	H	0.240
12	H	0.349

	x	y	z	Total
	-1.273	-4.882	0.000	5.046
CHELPG
AIM
ESP

	x	y	z
x	9.737	-0.100	0.000
y	-0.100	12.517	0.000
z	0.000	0.000	3.918

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)