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	hartrees
Energy at 0K	-321.735732
Energy at 298.15K	-321.742574
Nuclear repulsion energy	273.713062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3401	51.25
2	A'	3254	3140	2.86
3	A'	3245	3131	3.29
4	A'	3218	3105	3.39
5	A'	3195	3083	9.91
6	A'	1753	1691	371.82
7	A'	1665	1606	43.88
8	A'	1575	1520	45.05
9	A'	1505	1453	0.38
10	A'	1465	1414	9.43
11	A'	1427	1377	4.08
12	A'	1269	1225	20.58
13	A'	1251	1207	4.12
14	A'	1167	1126	15.50
15	A'	1109	1070	24.25
16	A'	1028	991	13.69
17	A'	1006	971	0.31
18	A'	806	778	6.75
19	A'	629	607	1.02
20	A'	556	537	4.91
21	A'	450	435	6.02
22	A"	1052	1015	1.85
23	A"	994	959	0.52
24	A"	905	874	47.05
25	A"	823	794	72.76
26	A"	784	757	10.80
27	A"	737	711	63.15
28	A"	522	503	50.99
29	A"	408	394	0.72
30	A"	191	184	2.41

Atom	x (Å)	y (Å)
N1	-1.149	0.227
C2	0.000	1.075
C3	1.242	0.321
C4	1.272	-1.042
C5	0.068	-1.811
C6	-1.119	-1.141
O7	-0.136	2.308
H8	2.147	0.911
H9	2.226	-1.559
H10	0.091	-2.891
H11	-2.075	-1.649
H12	-2.037	0.724

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4272	2.3920	2.7334	2.3741	1.3690	2.3141	3.3659	3.8180	3.3555	2.0925	1.0179
C2	1.4272		1.4523	2.4694	2.8867	2.4826	1.2412	2.1533	3.4484	3.9666	3.4240	2.0667
C3	2.3920	1.4523		1.3633	2.4340	2.7770	2.4182	1.0809	2.1224	3.4122	3.8578	3.3031
C4	2.7334	2.4694	1.3633		1.4291	2.3936	3.6343	2.1401	1.0847	2.1946	3.4024	3.7510
C5	2.3741	2.8867	2.4340	1.4291		1.3632	4.1247	3.4256	2.1721	1.0799	2.1498	3.2955
C6	1.3690	2.4826	2.7770	2.3936	1.3632		3.5870	3.8577	3.3707	2.1270	1.0825	2.0792
O7	2.3141	1.2412	2.4182	3.6343	4.1247	3.5870		2.6769	4.5319	5.2043	4.4065	2.4740
H8	3.3659	2.1533	1.0809	2.1401	3.4256	3.8577	2.6769		2.4720	4.3229	4.9380	4.1881
H9	3.8180	3.4484	2.1224	1.0847	2.1721	3.3707	4.5319	2.4720		2.5163	4.3020	4.8356
H10	3.3555	3.9666	3.4122	2.1946	1.0799	2.1270	5.2043	4.3229	2.5163		2.4970	4.1948
H11	2.0925	3.4240	3.8578	3.4024	2.1498	1.0825	4.4065	4.9380	4.3020	2.4970		2.3732
H12	1.0179	2.0667	3.3031	3.7510	3.2955	2.0792	2.4740	4.1881	4.8356	4.1948	2.3732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.332	N1	C2	O7	120.110
N1	C6	C5	120.665	N1	C6	H11	116.709
C2	N1	C6	125.185	C2	N1	H12	114.357
C2	C3	C4	122.546	C2	C3	H8	115.654
C3	C2	O7	127.558	C3	C4	C5	121.283
C3	C4	H9	119.796	C4	C3	H8	121.800
C4	C5	C6	117.989	C4	C5	H10	121.390
C5	C4	H9	118.921	C5	C6	H11	122.626
C6	N1	H12	120.457	C6	C5	H10	120.621

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

using model chemistry: B3LYP/3-21G

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	-0.755
2	C	0.632
3	C	-0.260
4	C	-0.143
5	C	-0.275
6	C	0.152
7	O	-0.520
8	H	0.210
9	H	0.204
10	H	0.194
11	H	0.228
12	H	0.334

	x	y	z	Total
	-1.335	-3.740	0.000	3.971
CHELPG
AIM
ESP

	x	y	z
x	9.227	0.010	0.000
y	0.010	11.281	0.000
z	0.000	0.000	2.369

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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