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	hartrees
Energy at 0K	-323.365342
Energy at 298.15K	-323.371624
HF Energy	-323.365342
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3081	4.46
2	A	3214	3049	12.93
3	A	3178	3014	33.57
4	A	3105	2945	1.22
5	A	3069	2911	3.61
6	A	1839	1744	212.56
7	A	1762	1671	17.98
8	A	1694	1607	12.34
9	A	1449	1375	27.25
10	A	1442	1368	6.57
11	A	1412	1339	3.60
12	A	1363	1293	12.41
13	A	1279	1213	17.28
14	A	1266	1201	4.01
15	A	1174	1114	11.10
16	A	1050	996	27.10
17	A	1048	994	0.07
18	A	1010	958	2.08
19	A	988	938	8.15
20	A	952	903	8.24
21	A	939	890	1.87
22	A	795	754	39.80
23	A	768	728	11.10
24	A	563	534	5.51
25	A	544	516	0.09
26	A	523	496	9.65
27	A	473	448	3.46
28	A	450	427	17.23
29	A	259	246	2.33
30	A	64	61	12.82

Atom	x (Å)	y (Å)	z (Å)
N1	1.201	-1.197	-0.000
C2	-0.248	-1.252	0.000
C3	-1.056	0.036	0.000
C4	-0.291	1.292	-0.000
C5	1.050	1.240	-0.000
C6	1.754	-0.047	0.000
O7	-2.274	0.014	-0.000
H8	-0.558	-1.845	0.870
H9	-0.848	2.223	-0.000
H10	1.646	2.148	-0.000
H11	2.844	-0.027	-0.000
H12	-0.558	-1.845	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4501	2.5729	2.9025	2.4419	1.2763	3.6802	2.0666	3.9879	3.3748	2.0170	2.0666
C2	1.4501		1.5208	2.5439	2.8088	2.3361	2.3887	1.0978	3.5265	3.8914	3.3254	1.0978
C3	2.5729	1.5208		1.4704	2.4255	2.8115	1.2177	2.1322	2.1968	3.4295	3.9008	2.1322
C4	2.9025	2.5439	1.4704		1.3417	2.4444	2.3591	3.2666	1.0854	2.1178	3.4012	3.2665
C5	2.4419	2.8088	2.4255	1.3417		1.4669	3.5424	3.5858	2.1377	1.0865	2.1964	3.5857
C6	1.2763	2.3361	2.8115	2.4444	1.4669		4.0282	3.0552	3.4535	2.1976	1.0902	3.0552
O7	3.6802	2.3887	1.2177	2.3591	3.5424	4.0282		2.6754	2.6296	4.4632	5.1180	2.6753
H8	2.0666	1.0978	2.1322	3.2666	3.5858	3.0552	2.6754		4.1709	4.6433	3.9541	1.7395
H9	3.9879	3.5265	2.1968	1.0854	2.1377	3.4535	2.6296	4.1709		2.4955	4.3241	4.1708
H10	3.3748	3.8914	3.4295	2.1178	1.0865	2.1976	4.4632	4.6433	2.4955		2.4831	4.6432
H11	2.0170	3.3254	3.9008	3.4012	2.1964	1.0902	5.1180	3.9541	4.3241	2.4831		3.9540
H12	2.0666	1.0978	2.1322	3.2665	3.5857	3.0552	2.6753	1.7395	4.1708	4.6432	3.9540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.984	N1	C2	H8	107.601
N1	C2	H12	107.601	N1	C6	C5	125.649
N1	C6	H11	116.708	C2	N1	C6	117.795
C2	C3	C4	116.515	C2	C3	O7	121.050
C3	C2	H8	107.935	C3	C2	H12	107.937
C3	C4	C5	119.132	C3	C4	H9	117.745
C4	C3	O7	122.435	C4	C5	C6	120.926
C4	C5	H10	121.059	C5	C4	H9	123.123
C5	C6	H11	117.643	C6	C5	H10	118.014
H8	C2	H12	104.793

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

using model chemistry: wB97X-D/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	-0.366
2	C	-0.296
3	C	0.424
4	C	-0.183
5	C	-0.176
6	C	0.034
7	O	-0.475
8	H	0.230
9	H	0.202
10	H	0.194
11	H	0.183
12	H	0.229

	x	y	z	Total
	2.332	1.678	-0.001	2.873
CHELPG
AIM
ESP

	x	y	z
x	11.141	0.484	-0.000
y	0.484	9.032	0.000
z	-0.000	0.000	4.175

<r²>	178.611
(<r²>)^1/2	13.365

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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