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	hartrees
Energy at 0K	-323.353747
Energy at 298.15K	-323.359978
HF Energy	-323.353747
Nuclear repulsion energy	270.523449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3089	11.51
2	A'	3085	3041	19.20
3	A'	3049	3005	36.13
4	A'	2943	2901	9.69
5	A'	1686	1662	215.31
6	A'	1640	1617	11.55
7	A'	1618	1595	13.27
8	A'	1386	1366	21.63
9	A'	1383	1363	8.74
10	A'	1332	1313	1.44
11	A'	1311	1292	5.04
12	A'	1240	1222	10.08
13	A'	1138	1122	3.53
14	A'	992	978	8.85
15	A'	947	933	18.47
16	A'	863	851	8.18
17	A'	746	736	6.19
18	A'	560	552	6.13
19	A'	512	504	8.06
20	A'	433	427	17.13
21	A"	2952	2910	6.22
22	A"	1213	1195	0.10
23	A"	997	983	1.82
24	A"	960	946	18.94
25	A"	907	894	0.03
26	A"	788	776	20.81
27	A"	567	559	11.76
28	A"	356	351	10.74
29	A"	301	297	8.88
30	A"	103	101	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.284	-1.043	0.000
C2	-1.236	0.238	0.000
C3	0.000	1.094	0.000
C4	1.269	0.352	0.000
C5	1.252	-0.996	0.000
C6	-0.025	-1.771	0.000
O7	-0.083	2.319	0.000
H8	-2.181	0.795	0.000
H9	2.190	0.931	0.000
H10	2.181	-1.569	0.000
H11	-0.047	-2.454	0.867
H12	-0.047	-2.454	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2820	2.4927	2.9091	2.5365	1.4543	3.5697	2.0445	3.9959	3.5046	2.0674	2.0674
C2	1.2820		1.5035	2.5078	2.7776	2.3463	2.3788	1.0958	3.4960	3.8659	3.0686	3.0686
C3	2.4927	1.5035		1.4695	2.4357	2.8651	1.2277	2.2010	2.1962	3.4421	3.6528	3.6528
C4	2.9091	2.5078	1.4695		1.3479	2.4867	2.3860	3.4775	1.0883	2.1271	3.2188	3.2188
C5	2.5365	2.7776	2.4357	1.3479		1.4944	3.5729	3.8713	2.1432	1.0917	2.1374	2.1374
C6	1.4543	2.3463	2.8651	2.4867	1.4944		4.0903	3.3509	3.4946	2.2153	1.1043	1.1043
O7	3.5697	2.3788	1.2277	2.3860	3.5729	4.0903		2.5930	2.6628	4.4989	4.8512	4.8512
H8	2.0445	1.0958	2.2010	3.4775	3.8713	3.3509	2.5930		4.3729	4.9608	3.9823	3.9823
H9	3.9959	3.4960	2.1962	1.0883	2.1432	3.4946	2.6628	4.3729		2.5008	4.1499	4.1499
H10	3.5046	3.8659	3.4421	2.1271	1.0917	2.2153	4.4989	4.9608	2.5008		2.5494	2.5494
H11	2.0674	3.0686	3.6528	3.2188	2.1374	1.1043	4.8512	3.9823	4.1499	2.5494		1.7348
H12	2.0674	3.0686	3.6528	3.2188	2.1374	1.1043	4.8512	3.9823	4.1499	2.5494	1.7348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.730	N1	C2	H8	118.316
N1	C6	C5	118.645	N1	C6	H11	106.956
N1	C6	H12	106.956	C2	N1	C6	117.914
C2	C3	C4	115.214	C2	C3	O7	120.692
C3	N1	H8	57.032	C3	C4	C5	119.475
C3	C4	H9	117.640	C4	C3	O7	124.094
C4	C5	C6	122.022	C4	C5	H10	120.953
C5	C4	H9	122.885	C5	C6	H11	109.705
C5	C6	H12	109.705	C6	C5	H10	117.025
H11	C6	H12	103.835

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

using model chemistry: B97D3/6-311G**

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	-0.262
2	C	0.022
3	C	0.150
4	C	-0.052
5	C	-0.161
6	C	-0.045
7	O	-0.303
8	H	0.129
9	H	0.109
10	H	0.111
11	H	0.151
12	H	0.151

	x	y	z	Total
	1.901	-3.146	0.000	3.676
CHELPG
AIM
ESP

	x	y	z
x	9.229	-0.747	0.000
y	-0.747	13.378	0.000
z	0.000	0.000	4.874

<r²>	181.102
(<r²>)^1/2	13.457

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

using model chemistry: B97D3/6-311G**

States and conformations

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