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	hartrees
Energy at 0K	-323.534215
Energy at 298.15K	-323.540820
HF Energy	-323.534215
Nuclear repulsion energy	274.339546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3432	45.06
2	A'	3246	3114	7.48
3	A'	3237	3105	7.16
4	A'	3221	3090	4.77
5	A'	3188	3059	16.24
6	A'	1782	1710	499.33
7	A'	1673	1605	42.37
8	A'	1594	1529	49.90
9	A'	1506	1444	1.95
10	A'	1466	1406	4.43
11	A'	1397	1340	1.61
12	A'	1250	1199	19.17
13	A'	1232	1182	5.40
14	A'	1170	1122	14.50
15	A'	1115	1069	18.09
16	A'	1027	985	2.29
17	A'	995	954	11.72
18	A'	819	786	6.03
19	A'	609	584	0.58
20	A'	538	516	5.56
21	A'	444	426	7.03
22	A"	1003	962	0.01
23	A"	929	891	0.10
24	A"	853	818	15.13
25	A"	765	734	95.08
26	A"	731	702	1.69
27	A"	702	674	30.29
28	A"	481	462	39.00
29	A"	386	370	2.19
30	A"	174	167	1.86

Atom	x (Å)	y (Å)
N1	-1.140	0.245
C2	0.000	1.073
C3	1.250	0.312
C4	1.264	-1.054
C5	0.046	-1.812
C6	-1.132	-1.126
O7	-0.111	2.296
H8	2.160	0.902
H9	2.212	-1.589
H10	0.058	-2.895
H11	-2.107	-1.604
H12	-2.022	0.746

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4086	2.3904	2.7325	2.3741	1.3715	2.2944	3.3641	3.8204	3.3606	2.0864	1.0144
C2	1.4086		1.4634	2.4742	2.8854	2.4736	1.2282	2.1666	3.4608	3.9684	3.4063	2.0480
C3	2.3904	1.4634		1.3656	2.4415	2.7824	2.4063	1.0843	2.1301	3.4212	3.8647	3.3002
C4	2.7325	2.4742	1.3656		1.4354	2.3976	3.6214	2.1505	1.0881	2.2014	3.4158	3.7467
C5	2.3741	2.8854	2.4415	1.4354		1.3627	4.1112	3.4399	2.1778	1.0830	2.1625	3.2890
C6	1.3715	2.4736	2.7824	2.3976	1.3627		3.5715	3.8664	3.3758	2.1316	1.0853	2.0730
O7	2.2944	1.2282	2.4063	3.6214	4.1112	3.5715		2.6651	4.5265	5.1938	4.3806	2.4602
H8	3.3641	2.1666	1.0843	2.1505	3.4399	3.8664	2.6651		2.4907	4.3395	4.9477	4.1844
H9	3.8204	3.4608	2.1301	1.0881	2.1778	3.3758	4.5265	2.4907		2.5193	4.3188	4.8347
H10	3.3606	3.9684	3.4212	2.2014	1.0830	2.1316	5.1938	4.3395	2.5193		2.5206	4.1930
H11	2.0864	3.4063	3.8647	3.4158	2.1625	1.0853	4.3806	4.9477	4.3188	2.5206		2.3511
H12	1.0144	2.0480	3.3002	3.7467	3.2890	2.0730	2.4602	4.1844	4.8347	4.1930	2.3511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.659	N1	C2	O7	120.798
N1	C6	C5	120.524	N1	C6	H11	115.767
C2	N1	C6	125.682	C2	N1	H12	114.412
C2	C3	C4	121.956	C2	C3	H8	115.713
C3	C2	O7	126.543	C3	C4	C5	121.276
C3	C4	H9	120.057	C4	C3	H8	122.331
C4	C5	C6	117.903	C4	C5	H10	121.245
C5	C4	H9	118.667	C5	C6	H11	123.709
C6	N1	H12	119.906	C6	C5	H10	120.852

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

using model chemistry: TPSSh/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	-0.655
2	C	0.623
3	C	-0.257
4	C	-0.108
5	C	-0.232
6	C	0.098
7	O	-0.544
8	H	0.181
9	H	0.173
10	H	0.172
11	H	0.192
12	H	0.356

	x	y	z	Total
	-1.243	-3.965	0.000	4.155
CHELPG
AIM
ESP

	x	y	z
x	9.946	0.019	0.000
y	0.019	12.061	0.000
z	0.000	0.000	3.354

<r²>	177.178
(<r²>)^1/2	13.311

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

using model chemistry: TPSSh/6-31G*

States and conformations

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