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	hartrees
Energy at 0K	-323.372416
Energy at 298.15K	-323.378522
HF Energy	-323.372416
Nuclear repulsion energy	270.351379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3099	20.99
2	A	3093	3068	9.58
3	A	3031	3006	47.03
4	A	3009	2985	2.75
5	A	2913	2889	2.76
6	A	1721	1707	182.27
7	A	1643	1629	44.76
8	A	1521	1509	112.43
9	A	1407	1395	22.91
10	A	1397	1386	13.40
11	A	1374	1363	17.64
12	A	1287	1277	1.84
13	A	1171	1162	12.13
14	A	1151	1142	5.12
15	A	1092	1084	60.45
16	A	981	973	0.51
17	A	973	965	5.44
18	A	955	947	3.71
19	A	940	932	26.32
20	A	928	920	0.84
21	A	893	885	5.66
22	A	730	724	4.38
23	A	686	681	39.52
24	A	589	584	1.45
25	A	556	551	0.11
26	A	513	509	1.29
27	A	452	448	1.89
28	A	420	417	4.31
29	A	262	260	2.45
30	A	74	73	2.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.363	-1.292	0.088
C2	1.068	-0.046	0.015
C3	0.264	1.279	0.110
C4	-1.234	1.138	-0.025
C5	-1.799	-0.089	-0.087
C6	-0.934	-1.282	0.022
O7	2.281	-0.030	-0.118
H8	0.636	1.919	-0.727
H9	-1.837	2.050	-0.066
H10	-2.877	-0.237	-0.187
H11	-1.444	-2.258	0.067
H12	0.539	1.810	1.024

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4332	2.5724	2.9090	2.4801	1.2989	2.3053	3.3234	4.0041	3.4177	2.0490	3.2449
C2	1.4332		1.5529	2.5889	2.8696	2.3533	1.2202	2.1444	3.5840	3.9547	3.3474	2.1785
C3	2.5724	1.5529		1.5105	2.4832	2.8287	2.4153	1.1171	2.2455	3.5001	3.9276	1.0928
C4	2.9090	2.5889	1.5105		1.3519	2.4384	3.7050	2.1445	1.0951	2.1484	3.4028	2.1668
C5	2.4801	2.8696	2.4832	1.3519		1.4774	4.0808	3.2201	2.1397	1.0923	2.2028	3.2107
C6	1.2989	2.3533	2.8287	2.4384	1.4774		3.4535	3.6428	3.4535	2.2150	1.1017	3.5691
O7	2.3053	1.2202	2.4153	3.7050	4.0808	3.4535		2.6222	4.6145	5.1624	4.3444	2.7797
H8	3.3234	2.1444	1.1171	2.1445	3.2201	3.6428	2.6222		2.5634	4.1566	4.7325	1.7573
H9	4.0041	3.5840	2.2455	1.0951	2.1397	3.4535	4.6145	2.5634		2.5156	4.3278	2.6255
H10	3.4177	3.9547	3.5001	2.1484	1.0923	2.2150	5.1624	4.1566	2.5156		2.4894	4.1624
H11	2.0490	3.3474	3.9276	3.4028	2.2028	1.1017	4.3444	4.7325	4.3278	2.4894		4.6258
H12	3.2449	2.1785	1.0928	2.1668	3.2107	3.5691	2.7797	1.7573	2.6255	4.1624	4.6258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.905	N1	C2	O7	120.424
N1	C6	C5	126.459	N1	C6	H11	116.959
C2	N1	C6	118.853	C2	C3	C4	115.361
C2	C3	H8	105.700	C2	C3	H12	109.625
C3	C2	O7	120.671	C3	C4	C5	120.239
C3	C4	H9	118.166	C4	C3	H8	108.475
C4	C3	H12	111.676	C4	C5	C6	118.977
C4	C5	H10	122.687	C5	C4	H9	121.595
C5	C6	H11	116.574	C6	C5	H10	118.313
H8	C3	H12	105.344

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

using model chemistry: BLYP/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	0.496
3	C	-0.375
4	C	-0.066
5	C	-0.081
6	C	0.052
7	O	-0.406
8	H	0.178
9	H	0.133
10	H	0.119
11	H	0.132
12	H	0.184

	x	y	z	Total
	-4.303	2.161	0.405	4.832
CHELPG
AIM
ESP

	x	y	z
x	11.325	0.466	0.166
y	0.466	9.902	-0.012
z	0.166	-0.012	4.463

<r²>	178.983
(<r²>)^1/2	13.378

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

using model chemistry: BLYP/6-31G*

States and conformations

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