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	hartrees
Energy at 0K	-321.680300
Energy at 298.15K	-321.686661
Nuclear repulsion energy	269.935212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3118	22.89
2	A'	3190	3078	3.38
3	A'	3156	3045	16.40
4	A'	3029	2923	1.69
5	A'	1713	1653	94.11
6	A'	1670	1611	34.01
7	A'	1587	1532	2.03
8	A'	1460	1409	28.60
9	A'	1439	1388	4.11
10	A'	1372	1324	0.16
11	A'	1347	1300	6.65
12	A'	1263	1218	0.13
13	A'	1186	1145	15.28
14	A'	1033	997	3.25
15	A'	966	932	11.42
16	A'	895	864	4.13
17	A'	724	698	12.93
18	A'	601	580	5.05
19	A'	502	484	13.44
20	A'	437	421	10.65
21	A"	3048	2941	0.47
22	A"	1256	1212	3.25
23	A"	1042	1005	4.82
24	A"	1023	988	0.95
25	A"	896	864	0.33
26	A"	803	775	32.57
27	A"	577	556	15.84
28	A"	464	448	15.57
29	A"	293	283	0.40
30	A"	88	85	4.82

Atom	x (Å)	y (Å)	z (Å)
N1	1.327	-1.019	0.000
C2	1.256	0.271	0.000
C3	0.000	1.068	0.000
C4	-1.295	0.253	0.000
C5	-1.102	-1.238	0.000
C6	0.121	-1.783	0.000
O7	0.019	2.306	0.000
H8	2.170	0.860	0.000
H9	-1.887	0.560	0.876
H10	-1.987	-1.865	0.000
H11	0.274	-2.854	0.000
H12	-1.887	0.560	-0.876

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2920	2.4733	2.9138	2.4384	1.4273	3.5729	2.0601	3.6866	3.4202	2.1148	3.6866
C2	1.2920		1.4877	2.5508	2.7995	2.3466	2.3815	1.0878	3.2759	3.8836	3.2751	3.2759
C3	2.4733	1.4877		1.5299	2.5560	2.8535	1.2378	2.1802	2.1418	3.5433	3.9314	2.1418
C4	2.9138	2.5508	1.5299		1.5036	2.4796	2.4370	3.5178	1.1011	2.2288	3.4805	1.1011
C5	2.4384	2.7995	2.5560	1.5036		1.3386	3.7169	3.8873	2.1488	1.0850	2.1223	2.1488
C6	1.4273	2.3466	2.8535	2.4796	1.3386		4.0899	3.3446	3.2076	2.1096	1.0818	3.2076
O7	3.5729	2.3815	1.2378	2.4370	3.7169	4.0899		2.5919	2.7291	4.6285	5.1657	2.7291
H8	2.0601	1.0878	2.1802	3.5178	3.8873	3.3446	2.5919		4.1620	4.9714	4.1699	4.1620
H9	3.6866	3.2759	2.1418	1.1011	2.1488	3.2076	2.7291	4.1620		2.5807	4.1345	1.7513
H10	3.4202	3.8836	3.5433	2.2288	1.0850	2.1096	4.6285	4.9714	2.5807		2.4681	2.5807
H11	2.1148	3.2751	3.9314	3.4805	2.1223	1.0818	5.1657	4.1699	4.1345	2.4681		4.1345
H12	3.6866	3.2759	2.1418	1.1011	2.1488	3.2076	2.7291	4.1620	1.7513	2.5807	4.1345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.540	N1	C2	H8	119.677
N1	C6	C5	123.643	N1	C6	H11	114.180
C2	N1	C6	119.210	C2	C3	C4	115.403
C2	C3	O7	121.531	C3	C2	H8	114.783
C3	C4	C5	114.827	C3	C4	H9	107.881
C3	C4	H12	107.881	C4	C3	O7	123.066
C4	C5	C6	121.377	C4	C5	H10	117.955
C5	C4	H9	110.214	C5	C4	H12	110.214
C5	C6	H11	122.176	C6	C5	H10	120.668
H9	C4	H12	105.360

All results from a given calculation for C₅H₅NO (3(4H)-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	-0.498
2	C	0.068
3	C	0.392
4	C	-0.514
5	C	-0.176
6	C	0.001
7	O	-0.454
8	H	0.233
9	H	0.261
10	H	0.206
11	H	0.219
12	H	0.261

	x	y	z	Total
	-2.330	-1.770	0.000	2.926
CHELPG
AIM
ESP

	x	y	z
x	8.964	0.705	0.000
y	0.705	10.417	0.000
z	0.000	0.000	3.534

<r²>	181.261
(<r²>)^1/2	13.463

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)