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	hartrees
Energy at 0K	-323.388746
Energy at 298.15K	-323.394869
HF Energy	-323.388746
Nuclear repulsion energy	272.057022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3096	9.02
2	A'	3098	3057	12.10
3	A'	3009	2970	49.41
4	A'	2935	2897	6.07
5	A'	1704	1682	228.08
6	A'	1659	1638	102.51
7	A'	1605	1584	81.43
8	A'	1396	1378	0.45
9	A'	1379	1361	42.56
10	A'	1370	1352	28.79
11	A'	1332	1315	11.62
12	A'	1195	1179	46.01
13	A'	1110	1096	43.45
14	A'	978	966	2.10
15	A'	935	922	16.92
16	A'	868	857	8.58
17	A'	753	743	12.29
18	A'	581	573	0.24
19	A'	535	528	1.33
20	A'	465	459	2.44
21	A"	2946	2908	2.90
22	A"	1170	1155	0.01
23	A"	1005	991	1.50
24	A"	968	956	9.60
25	A"	853	842	20.72
26	A"	767	757	12.81
27	A"	584	576	5.83
28	A"	357	352	1.65
29	A"	293	289	2.95
30	A"	28	27	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.260	0.396	0.000
C2	0.000	1.085	0.000
C3	1.246	0.289	0.000
C4	1.227	-1.051	0.000
C5	-0.065	-1.789	0.000
C6	-1.260	-0.884	0.000
O7	0.015	2.301	0.000
H8	2.172	0.856	0.000
H9	2.150	-1.628	0.000
H10	-0.135	-2.466	0.867
H11	-2.238	-1.380	0.000
H12	-0.135	-2.466	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4366	2.5087	2.8778	2.4904	1.2797	2.2932	3.4633	3.9657	3.1954	2.0268	3.1954
C2	1.4366		1.4783	2.4633	2.8747	2.3376	1.2166	2.1841	3.4616	3.6580	3.3292	3.6580
C3	2.5087	1.4783		1.3404	2.4575	2.7671	2.3587	1.0858	2.1199	3.2019	3.8632	3.2019
C4	2.8778	2.4633	1.3404		1.4884	2.4929	3.5647	2.1284	1.0883	2.1472	3.4808	2.1472
C5	2.4904	2.8747	2.4575	1.4884		1.4989	4.0913	3.4646	2.2209	1.1026	2.2109	1.1026
C6	1.2797	2.3376	2.7671	2.4929	1.4989		3.4312	3.8481	3.4902	2.1265	1.0964	2.1265
O7	2.2932	1.2166	2.3587	3.5647	4.0913	3.4312		2.5963	4.4719	4.8482	4.3160	4.8482
H8	3.4633	2.1841	1.0858	2.1284	3.4646	3.8481	2.5963		2.4845	4.1368	4.9445	4.1368
H9	3.9657	3.4616	2.1199	1.0883	2.2209	3.4902	4.4719	2.4845		2.5835	4.3948	2.5835
H10	3.1954	3.6580	3.2019	2.1472	1.1026	2.1265	4.8482	4.1368	2.5835		2.5210	1.7346
H11	2.0268	3.3292	3.8632	3.4808	2.2109	1.0964	4.3160	4.9445	4.3948	2.5210		2.5210
H12	3.1954	3.6580	3.2019	2.1472	1.1026	2.1265	4.8482	4.1368	2.5835	1.7346	2.5210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.998	N1	C2	O7	119.298
N1	C6	C5	127.236	N1	C6	H11	116.702
C2	N1	C6	118.437	C2	C3	C4	121.686
C2	C3	H8	115.981	C3	C2	O7	121.704
C3	C4	C5	120.544	C3	C4	H9	121.141
C4	C3	H8	122.332	C4	C5	C6	113.098
C4	C5	H10	110.997	C4	C5	H12	110.997
C5	C4	H9	118.315	C5	C6	H11	116.061
C6	C5	H10	108.633	C6	C5	H12	108.633
H10	C5	H12	104.055

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.941
2	C	0.930
3	C	-0.046
4	C	-0.070
5	C	0.203
6	C	0.070
7	O	-0.731
8	H	0.108
9	H	0.105
10	H	0.133
11	H	0.107
12	H	0.133

	x	y	z	Total
	1.519	-5.794	0.000	5.990
CHELPG
AIM
ESP

	x	y	z
x	10.285	0.198	0.000
y	0.198	14.521	0.000
z	0.000	0.000	6.557

<r²>	179.688
(<r²>)^1/2	13.405

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)