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	hartrees
Energy at 0K	-321.683839
Energy at 298.15K	-321.690345
Nuclear repulsion energy	269.677986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3106	5.09
2	A'	3171	3059	7.94
3	A'	3142	3032	26.16
4	A'	3030	2924	3.25
5	A'	1722	1661	109.60
6	A'	1679	1620	14.29
7	A'	1659	1601	22.79
8	A'	1487	1435	22.29
9	A'	1435	1385	6.69
10	A'	1367	1319	1.86
11	A'	1354	1306	0.92
12	A'	1269	1225	13.70
13	A'	1184	1142	9.71
14	A'	1011	976	0.73
15	A'	958	924	16.63
16	A'	846	816	7.58
17	A'	746	720	5.64
18	A'	585	564	6.40
19	A'	528	510	8.59
20	A'	435	420	15.87
21	A"	3044	2938	2.81
22	A"	1278	1234	0.03
23	A"	1073	1035	1.89
24	A"	1044	1007	25.22
25	A"	965	931	0.96
26	A"	843	814	24.87
27	A"	614	592	19.10
28	A"	399	385	12.24
29	A"	344	332	7.05
30	A"	135	130	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.294	-1.031	0.000
C2	-1.237	0.250	0.000
C3	0.000	1.095	0.000
C4	1.260	0.336	0.000
C5	1.255	-1.004	0.000
C6	-0.023	-1.794	0.000
O7	-0.069	2.335	0.000
H8	-2.164	0.822	0.000
H9	2.180	0.908	0.000
H10	2.182	-1.571	0.000
H11	-0.057	-2.460	0.875
H12	-0.057	-2.460	-0.875

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2827	2.4887	2.8966	2.5486	1.4822	3.5818	2.0473	3.9783	3.5175	2.0823	2.0823
C2	1.2827		1.4976	2.4980	2.7894	2.3774	2.3892	1.0891	3.4794	3.8737	3.0824	3.0824
C3	2.4887	1.4976		1.4705	2.4454	2.8887	1.2419	2.1808	2.1879	3.4450	3.6611	3.6611
C4	2.8966	2.4980	1.4705		1.3405	2.4864	2.4001	3.4577	1.0833	2.1186	3.2120	3.2120
C5	2.5486	2.7894	2.4454	1.3405		1.5018	3.5919	3.8756	2.1241	1.0869	2.1458	2.1458
C6	1.4822	2.3774	2.8887	2.4864	1.5018		4.1289	3.3803	3.4859	2.2160	1.1000	1.1000
O7	3.5818	2.3892	1.2419	2.4001	3.5919	4.1289		2.5835	2.6637	4.5082	4.8737	4.8737
H8	2.0473	1.0891	2.1808	3.4577	3.8756	3.3803	2.5835		4.3444	4.9610	3.9967	3.9967
H9	3.9783	3.4794	2.1879	1.0833	2.1241	3.4859	2.6637	4.3444		2.4789	4.1364	4.1364
H10	3.5175	3.8737	3.4450	2.1186	1.0869	2.2160	4.5082	4.9610	2.4789		2.5628	2.5628
H11	2.0823	3.0824	3.6611	3.2120	2.1458	1.1000	4.8737	3.9967	4.1364	2.5628		1.7497
H12	2.0823	3.0824	3.6611	3.2120	2.1458	1.1000	4.8737	3.9967	4.1364	2.5628	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.875	N1	C2	H8	119.125
N1	C6	C5	117.312	N1	C6	H11	106.549
N1	C6	H12	106.549	C2	N1	C6	118.418
C2	C3	C4	114.618	C2	C3	O7	121.127
C3	N1	H8	56.466	C3	C4	C5	120.837
C3	C4	H9	117.100	C4	C3	O7	124.254
C4	C5	C6	121.939	C4	C5	H10	121.222
C5	C4	H9	122.063	C5	C6	H11	110.166
C5	C6	H12	110.166	C6	C5	H10	116.839
H11	C6	H12	105.374

All results from a given calculation for C₅H₅NO (3(6H)-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	-0.447
2	C	0.069
3	C	0.344
4	C	-0.185
5	C	-0.186
6	C	-0.295
7	O	-0.471
8	H	0.233
9	H	0.218
10	H	0.211
11	H	0.254
12	H	0.254

	x	y	z	Total
	2.004	-2.965	0.000	3.579
CHELPG
AIM
ESP

	x	y	z
x	7.558	-0.768	0.000
y	-0.768	12.027	0.000
z	0.000	0.000	3.497

<r²>	182.123
(<r²>)^1/2	13.495

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)