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	hartrees
Energy at 0K	-321.577708
Energy at 298.15K	-321.584134
HF Energy	-321.577708
Nuclear repulsion energy	270.488751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3088	2.40
2	A	3228	3060	5.34
3	A	3194	3027	27.60
4	A	3116	2954	0.01
5	A	3083	2922	1.09
6	A	1774	1681	111.22
7	A	1728	1638	33.79
8	A	1660	1574	13.55
9	A	1467	1391	25.19
10	A	1454	1378	15.66
11	A	1425	1351	2.12
12	A	1354	1283	4.04
13	A	1294	1226	3.95
14	A	1274	1208	9.83
15	A	1181	1120	35.71
16	A	1111	1053	0.93
17	A	1038	984	0.93
18	A	1019	966	1.80
19	A	1003	950	24.69
20	A	962	912	5.60
21	A	926	878	7.26
22	A	827	784	56.23
23	A	751	712	7.92
24	A	574	544	9.24
25	A	569	540	2.70
26	A	528	501	9.64
27	A	497	471	1.60
28	A	441	418	13.24
29	A	279	264	4.67
30	A	88	83	14.14

Atom	x (Å)	y (Å)	z (Å)
N1	1.203	-1.203	-0.000
C2	-0.265	-1.255	0.000
C3	-1.067	0.043	0.000
C4	-0.271	1.283	0.000
C5	1.069	1.232	-0.000
C6	1.772	-0.052	0.000
O7	-2.302	0.035	-0.000
H8	-0.575	-1.845	0.872
H9	-0.816	2.217	-0.000
H10	1.668	2.135	-0.000
H11	2.858	-0.027	-0.000
H12	-0.575	-1.845	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4687	2.5899	2.8901	2.4388	1.2833	3.7170	2.0822	3.9716	3.3705	2.0299	2.0822
C2	1.4687		1.5261	2.5382	2.8223	2.3650	2.4113	1.0978	3.5157	3.9024	3.3551	1.0978
C3	2.5899	1.5261		1.4742	2.4454	2.8409	1.2341	2.1372	2.1888	3.4439	3.9256	2.1372
C4	2.8901	2.5382	1.4742		1.3409	2.4405	2.3836	3.2620	1.0815	2.1175	3.3913	3.2618
C5	2.4388	2.8223	2.4454	1.3409		1.4643	3.5770	3.5966	2.1270	1.0835	2.1869	3.5964
C6	1.2833	2.3650	2.8409	2.4405	1.4643		4.0744	3.0794	3.4421	2.1904	1.0859	3.0794
O7	3.7170	2.4113	1.2341	2.3836	3.5770	4.0744		2.6978	2.6396	4.4906	5.1594	2.6976
H8	2.0822	1.0978	2.1372	3.2620	3.5966	3.0794	2.6978		4.1620	4.6516	3.9813	1.7440
H9	3.9716	3.5157	2.1888	1.0815	2.1270	3.4421	2.6396	4.1620		2.4851	4.3045	4.1618
H10	3.3705	3.9024	3.4439	2.1175	1.0835	2.1904	4.4906	4.6516	2.4851		2.4677	4.6514
H11	2.0299	3.3551	3.9256	3.3913	2.1869	1.0859	5.1594	3.9813	4.3045	2.4677		3.9813
H12	2.0822	1.0978	2.1372	3.2618	3.5964	3.0794	2.6976	1.7440	4.1618	4.6514	3.9813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.708	N1	C2	H8	107.564
N1	C2	H12	107.564	N1	C6	C5	125.020
N1	C6	H11	117.670	C2	N1	C6	118.338
C2	C3	C4	115.542	C2	C3	O7	121.394
C3	C2	H8	107.961	C3	C2	H12	107.963
C3	C4	C5	120.537	C3	C4	H9	117.004
C4	C3	O7	123.064	C4	C5	C6	120.855
C4	C5	H10	121.352	C5	C4	H9	122.458
C5	C6	H11	117.310	C6	C5	H10	117.793
H8	C2	H12	105.183

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: wB97X-D/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	-0.468
2	C	-0.366
3	C	0.387
4	C	-0.220
5	C	-0.268
6	C	0.074
7	O	-0.478
8	H	0.294
9	H	0.258
10	H	0.245
11	H	0.249
12	H	0.294

	x	y	z	Total
	2.040	1.567	-0.001	2.573
CHELPG
AIM
ESP

	x	y	z
x	10.487	0.517	-0.001
y	0.517	8.256	0.000
z	-0.001	0.000	3.454

<r²>	180.486
(<r²>)^1/2	13.435

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)