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	hartrees
Energy at 0K	-323.149735
Energy at 298.15K	-323.156422
HF Energy	-323.149735
Nuclear repulsion energy	275.553769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3458	61.18
2	A'	3273	3110	3.65
3	A'	3262	3099	2.41
4	A'	3247	3085	2.64
5	A'	3217	3057	11.57
6	A'	1831	1740	550.54
7	A'	1706	1621	42.48
8	A'	1625	1545	63.28
9	A'	1523	1447	2.74
10	A'	1478	1404	4.15
11	A'	1402	1332	1.11
12	A'	1275	1212	15.38
13	A'	1238	1177	11.17
14	A'	1178	1119	11.42
15	A'	1128	1072	18.79
16	A'	1042	990	3.62
17	A'	1004	954	11.62
18	A'	841	799	5.23
19	A'	620	589	0.29
20	A'	549	522	6.26
21	A'	456	433	7.34
22	A"	1012	962	0.01
23	A"	943	896	0.05
24	A"	861	818	21.99
25	A"	776	737	93.60
26	A"	743	706	0.44
27	A"	710	675	35.75
28	A"	490	466	41.92
29	A"	392	372	1.84
30	A"	178	169	2.11

Atom	x (Å)	y (Å)
N1	-1.133	0.234
C2	0.000	1.065
C3	1.243	0.321
C4	1.262	-1.041
C5	0.059	-1.801
C6	-1.121	-1.124
O7	-0.134	2.281
H8	2.153	0.911
H9	2.216	-1.563
H10	0.070	-2.884
H11	-2.090	-1.610
H12	-2.011	0.738

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4049	2.3775	2.7137	2.3591	1.3579	2.2773	3.3549	3.8012	3.3427	2.0784	1.0120
C2	1.4049		1.4486	2.4558	2.8674	2.4591	1.2229	2.1586	3.4383	3.9503	3.3954	2.0374
C3	2.3775	1.4486		1.3628	2.4308	2.7705	2.3948	1.0844	2.1213	3.4137	3.8528	3.2804
C4	2.7137	2.4558	1.3628		1.4234	2.3845	3.6036	2.1459	1.0875	2.1952	3.4008	3.7253
C5	2.3591	2.8674	2.4308	1.4234		1.3607	4.0869	3.4268	2.1704	1.0830	2.1580	3.2759
C6	1.3579	2.4591	2.7705	2.3845	1.3607		3.5445	3.8546	3.3659	2.1258	1.0850	2.0631
O7	2.2773	1.2229	2.3948	3.6036	4.0869	3.5445		2.6659	4.5057	5.1693	4.3554	2.4299
H8	3.3549	2.1586	1.0844	2.1459	3.4268	3.8546	2.6659		2.4752	4.3295	4.9361	4.1676
H9	3.8012	3.4383	2.1213	1.0875	2.1704	3.3659	4.5057	2.4752		2.5202	4.3071	4.8129
H10	3.3427	3.9503	3.4137	2.1952	1.0830	2.1258	5.1693	4.3295	2.5202		2.5083	4.1773
H11	2.0784	3.3954	3.8528	3.4008	2.1580	1.0850	4.3554	4.9361	4.3071	2.5083		2.3493
H12	1.0120	2.0374	3.2804	3.7253	3.2759	2.0631	2.4299	4.1676	4.8129	4.1773	2.3493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.844	N1	C2	O7	119.973
N1	C6	C5	120.395	N1	C6	H11	116.144
C2	N1	C6	125.748	C2	N1	H12	113.916
C2	C3	C4	121.708	C2	C3	H8	116.166
C3	C2	O7	127.183	C3	C4	C5	121.473
C3	C4	H9	119.507	C4	C3	H8	122.125
C4	C5	C6	117.832	C4	C5	H10	121.699
C5	C4	H9	119.020	C5	C6	H11	123.461
C6	N1	H12	120.336	C6	C5	H10	120.470

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

using model chemistry: PBE1PBE/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	-0.676
2	C	0.624
3	C	-0.272
4	C	-0.117
5	C	-0.250
6	C	0.096
7	O	-0.540
8	H	0.193
9	H	0.186
10	H	0.184
11	H	0.203
12	H	0.369

	x	y	z	Total
	-1.276	-3.996	0.000	4.195
CHELPG
AIM
ESP

	x	y	z
x	9.733	0.020	0.000
y	0.020	11.819	0.000
z	0.000	0.000	3.347

<r²>	175.808
(<r²>)^1/2	13.259

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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