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	hartrees
Energy at 0K	-323.442982
Energy at 298.15K	-323.449278
HF Energy	-323.442982
Nuclear repulsion energy	272.268705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3077	4.51
2	A	3187	3049	10.44
3	A	3144	3007	30.42
4	A	3084	2950	1.08
5	A	3052	2920	3.58
6	A	1820	1741	238.42
7	A	1746	1670	18.85
8	A	1679	1606	12.73
9	A	1431	1369	25.87
10	A	1413	1352	8.87
11	A	1391	1330	6.65
12	A	1342	1284	13.98
13	A	1262	1207	15.57
14	A	1249	1194	4.50
15	A	1162	1112	11.72
16	A	1048	1002	0.05
17	A	1041	996	29.85
18	A	1002	959	1.36
19	A	985	942	9.61
20	A	943	902	7.23
21	A	933	892	2.17
22	A	791	756	44.14
23	A	763	729	11.52
24	A	564	539	5.85
25	A	543	519	0.33
26	A	523	500	9.67
27	A	471	450	2.91
28	A	452	432	17.35
29	A	258	247	2.30
30	A	56	54	12.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.202	-1.193	-0.000
C2	-0.246	-1.249	0.000
C3	-1.056	0.035	0.000
C4	-0.292	1.289	-0.000
C5	1.045	1.238	-0.000
C6	1.752	-0.046	0.000
O7	-2.268	0.012	-0.000
H8	-0.557	-1.841	0.868
H9	-0.850	2.219	-0.000
H10	1.639	2.146	-0.000
H11	2.841	-0.025	-0.000
H12	-0.557	-1.841	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4493	2.5703	2.8976	2.4365	1.2724	3.6735	2.0659	3.9815	3.3680	2.0124	2.0659
C2	1.4493		1.5176	2.5383	2.8020	2.3322	2.3826	1.0960	3.5195	3.8830	3.3205	1.0960
C3	2.5703	1.5176		1.4683	2.4210	2.8089	1.2127	2.1262	2.1934	3.4230	3.8969	2.1262
C4	2.8976	2.5383	1.4683		1.3384	2.4417	2.3530	3.2590	1.0838	2.1126	3.3976	3.2589
C5	2.4365	2.8020	2.4210	1.3384		1.4657	3.5331	3.5779	2.1336	1.0849	2.1955	3.5778
C6	1.2724	2.3322	2.8089	2.4417	1.4657		4.0206	3.0508	3.4493	2.1951	1.0890	3.0508
O7	3.6735	2.3826	1.2127	2.3530	3.5331	4.0206		2.6671	2.6236	4.4520	5.1091	2.6670
H8	2.0659	1.0960	2.1262	3.2590	3.5779	3.0508	2.6671		4.1617	4.6338	3.9492	1.7364
H9	3.9815	3.5195	2.1934	1.0838	2.1336	3.4493	2.6236	4.1617		2.4894	4.3192	4.1615
H10	3.3680	3.8830	3.4230	2.1126	1.0849	2.1951	4.4520	4.6338	2.4894		2.4821	4.6337
H11	2.0124	3.3205	3.8969	3.3976	2.1955	1.0890	5.1091	3.9492	4.3192	2.4821		3.9491
H12	2.0659	1.0960	2.1262	3.2589	3.5778	3.0508	2.6670	1.7364	4.1615	4.6337	3.9491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.052	N1	C2	H8	107.709
N1	C2	H12	107.709	N1	C6	C5	125.561
N1	C6	H11	116.693	C2	N1	C6	117.794
C2	C3	C4	116.434	C2	C3	O7	121.136
C3	C2	H8	107.796	C3	C2	H12	107.798
C3	C4	C5	119.137	C3	C4	H9	117.718
C4	C3	O7	122.430	C4	C5	C6	121.022
C4	C5	H10	120.973	C5	C4	H9	123.145
C5	C6	H11	117.746	C6	C5	H10	118.005
H8	C2	H12	104.777

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

using model chemistry: wB97X-D/6-311G**

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	-0.287
2	C	-0.126
3	C	0.145
4	C	-0.077
5	C	-0.167
6	C	0.061
7	O	-0.314
8	H	0.178
9	H	0.141
10	H	0.132
11	H	0.136
12	H	0.178

	x	y	z	Total
	2.342	1.650	-0.001	2.864
CHELPG
AIM
ESP

	x	y	z
x	11.498	0.498	-0.001
y	0.498	9.449	0.000
z	-0.001	0.000	4.789

<r²>	178.420
(<r²>)^1/2	13.357

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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