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	hartrees
Energy at 0K	-321.741371
Energy at 298.15K	-321.747640
Nuclear repulsion energy	272.362043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3095	1.36
2	A'	3089	3054	6.61
3	A'	3050	3015	12.70
4	A'	2926	2893	1.21
5	A'	1717	1697	248.30
6	A'	1680	1661	15.94
7	A'	1649	1631	10.39
8	A'	1389	1374	7.64
9	A'	1320	1305	14.31
10	A'	1299	1284	26.69
11	A'	1285	1270	14.28
12	A'	1238	1224	3.89
13	A'	1104	1091	0.36
14	A'	1022	1010	16.65
15	A'	951	941	16.13
16	A'	903	893	10.22
17	A'	781	772	4.84
18	A'	564	557	5.66
19	A'	510	505	8.83
20	A'	425	420	18.79
21	A"	2939	2906	0.14
22	A"	1164	1151	0.14
23	A"	980	969	0.48
24	A"	949	938	17.26
25	A"	890	880	2.22
26	A"	789	780	17.40
27	A"	553	546	14.84
28	A"	361	357	11.94
29	A"	320	317	11.19
30	A"	107	106	0.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.262	-1.037	0.000
C2	-1.224	0.243	0.000
C3	0.000	1.079	0.000
C4	1.257	0.352	0.000
C5	1.235	-0.996	0.000
C6	-0.029	-1.752	0.000
O7	-0.085	2.305	0.000
H8	-2.177	0.807	0.000
H9	2.188	0.938	0.000
H10	2.173	-1.577	0.000
H11	-0.053	-2.457	0.865
H12	-0.053	-2.457	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2803	2.4640	2.8764	2.4976	1.4254	3.5432	2.0582	3.9754	3.4774	2.0563	2.0563
C2	1.2803		1.4824	2.4832	2.7533	2.3251	2.3558	1.1074	3.4821	3.8535	3.0675	3.0675
C3	2.4640	1.4824		1.4525	2.4148	2.8311	1.2287	2.1938	2.1928	3.4317	3.6410	3.6410
C4	2.8764	2.4832	1.4525		1.3473	2.4651	2.3701	3.4639	1.1004	2.1346	3.2173	3.2173
C5	2.4976	2.7533	2.4148	1.3473		1.4729	3.5549	3.8589	2.1555	1.1033	2.1313	2.1313
C6	1.4254	2.3251	2.8311	2.4651	1.4729		4.0571	3.3406	3.4854	2.2090	1.1165	1.1165
O7	3.5432	2.3558	1.2287	2.3701	3.5549	4.0571		2.5730	2.6528	4.4907	4.8401	4.8401
H8	2.0582	1.1074	2.1938	3.4639	3.8589	3.3406	2.5730		4.3670	4.9602	3.9892	3.9892
H9	3.9754	3.4821	2.1928	1.1004	2.1555	3.4854	2.6528	4.3670		2.5143	4.1586	4.1586
H10	3.4774	3.8535	3.4317	2.1346	1.1033	2.2090	4.4907	4.9602	2.5143		2.5451	2.5451
H11	2.0563	3.0675	3.6410	3.2173	2.1313	1.1165	4.8401	3.9892	4.1586	2.5451		1.7304
H12	2.0563	3.0675	3.6410	3.2173	2.1313	1.1165	4.8401	3.9892	4.1586	2.5451	1.7304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.068	N1	C2	H8	118.902
N1	C6	C5	119.022	N1	C6	H11	107.364
N1	C6	H12	107.364	C2	N1	C6	118.381
C2	C3	C4	115.575	C2	C3	O7	120.389
C3	N1	H8	57.198	C3	C4	C5	119.143
C3	C4	H9	117.737	C4	C3	O7	124.036
C4	C5	C6	121.811	C4	C5	H10	120.842
C5	C4	H9	123.119	C5	C6	H11	110.026
C5	C6	H12	110.026	C6	C5	H10	117.347
H11	C6	H12	101.592

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

using model chemistry: LSDA/aug-cc-pVDZ

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	-0.000
2	C	0.361
3	C	0.368
4	C	0.858
5	C	0.237
6	C	0.449
7	O	-0.444
8	H	-0.506
9	H	-0.573
10	H	-0.523
11	H	-0.114
12	H	-0.114

	x	y	z	Total
	2.002	-3.610	0.000	4.128
CHELPG
AIM
ESP

	x	y	z
x	10.638	-0.612	0.000
y	-0.612	14.909	0.000
z	0.000	0.000	6.600

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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