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	hartrees
Energy at 0K	-323.653725
Energy at 298.15K	-323.660438
HF Energy	-323.653725
Nuclear repulsion energy	275.777678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3461	59.71
2	A'	3229	3108	3.15
3	A'	3213	3093	2.00
4	A'	3202	3083	1.79
5	A'	3172	3053	10.29
6	A'	1749	1683	616.23
7	A'	1664	1601	45.83
8	A'	1582	1523	50.60
9	A'	1495	1439	1.31
10	A'	1458	1403	7.21
11	A'	1393	1340	2.99
12	A'	1241	1194	23.76
13	A'	1224	1179	5.28
14	A'	1168	1124	19.22
15	A'	1112	1071	16.92
16	A'	1020	982	5.43
17	A'	1005	968	12.81
18	A'	820	789	8.88
19	A'	620	597	0.69
20	A'	550	530	6.96
21	A'	459	442	6.38
22	A"	1015	977	0.02
23	A"	955	919	0.02
24	A"	864	831	17.42
25	A"	777	748	63.36
26	A"	745	717	3.92
27	A"	706	679	41.75
28	A"	494	475	37.02
29	A"	393	378	1.13
30	A"	174	167	2.98

Atom	x (Å)	y (Å)
N1	-1.135	0.234
C2	0.000	1.061
C3	1.243	0.323
C4	1.262	-1.037
C5	0.061	-1.796
C6	-1.119	-1.125
O7	-0.135	2.277
H8	2.151	0.908
H9	2.213	-1.555
H10	0.074	-2.875
H11	-2.083	-1.613
H12	-2.014	0.732

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4049	2.3802	2.7135	2.3562	1.3589	2.2749	3.3548	3.7960	3.3350	2.0753	1.0097
C2	1.4049		1.4459	2.4485	2.8580	2.4561	1.2231	2.1564	3.4266	3.9364	3.3894	2.0405
C3	2.3802	1.4459		1.3599	2.4264	2.7708	2.3911	1.0801	2.1134	3.4045	3.8482	3.2825
C4	2.7135	2.4485	1.3599		1.4210	2.3830	3.5963	2.1385	1.0826	2.1885	3.3941	3.7229
C5	2.3562	2.8580	2.4264	1.4210		1.3576	4.0777	3.4178	2.1653	1.0784	2.1515	3.2703
C6	1.3589	2.4561	2.7708	2.3830	1.3576		3.5414	3.8507	3.3595	2.1173	1.0800	2.0611
O7	2.2749	1.2231	2.3911	3.5963	4.0777	3.5414		2.6644	4.4939	5.1555	4.3500	2.4324
H8	3.3548	2.1564	1.0801	2.1385	3.4178	3.8507	2.6644		2.4640	4.3155	4.9274	4.1684
H9	3.7960	3.4266	2.1134	1.0826	2.1653	3.3595	4.4939	2.4640		2.5133	4.2959	4.8055
H10	3.3350	3.9364	3.4045	2.1885	1.0784	2.1173	5.1555	4.3155	2.5133		2.4983	4.1668
H11	2.0753	3.3894	3.8482	3.3941	2.1515	1.0800	4.3500	4.9274	4.2959	2.4983		2.3456
H12	1.0097	2.0405	3.2825	3.7229	3.2703	2.0611	2.4324	4.1684	4.8055	4.1668	2.3456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.205	N1	C2	O7	119.749
N1	C6	C5	120.308	N1	C6	H11	116.161
C2	N1	C6	125.403	C2	N1	H12	114.356
C2	C3	C4	121.510	C2	C3	H8	116.477
C3	C2	O7	127.046	C3	C4	C5	121.493
C3	C4	H9	119.395	C4	C3	H8	122.013
C4	C5	C6	118.082	C4	C5	H10	121.624
C5	C4	H9	119.112	C5	C6	H11	123.531
C6	N1	H12	120.241	C6	C5	H10	120.294

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.115
2	C	0.204
3	C	-0.181
4	C	-0.075
5	C	-0.173
6	C	0.007
7	O	-0.360
8	H	0.129
9	H	0.131
10	H	0.128
11	H	0.136
12	H	0.168

	x	y	z	Total
	-1.188	-4.151	0.000	4.318
CHELPG
AIM
ESP

	x	y	z
x	10.892	0.010	0.000
y	0.010	13.176	0.000
z	0.000	0.000	5.625

<r²>	176.401
(<r²>)^1/2	13.282

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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