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	hartrees
Energy at 0K	-323.257325
Energy at 298.15K	-323.250484
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3087	32.18
2	A'	3186	3060	3.54
3	A'	3156	3030	17.12
4	A'	3026	2906	2.76
5	A'	1785	1714	175.71
6	A'	1698	1631	18.51
7	A'	1620	1556	7.39
8	A'	1438	1381	10.32
9	A'	1432	1375	11.33
10	A'	1374	1319	0.46
11	A'	1340	1287	5.78
12	A'	1252	1203	6.57
13	A'	1226	1177	5.45
14	A'	1034	993	9.21
15	A'	967	929	6.43
16	A'	937	900	5.68
17	A'	745	716	12.47
18	A'	591	567	4.24
19	A'	501	481	15.36
20	A'	444	426	12.91
21	A"	3049	2928	1.65
22	A"	1196	1148	3.50
23	A"	990	950	2.43
24	A"	982	943	0.20
25	A"	877	842	0.07
26	A"	767	737	22.94
27	A"	555	533	7.13
28	A"	431	414	16.91
29	A"	281	270	1.80
30	A"	70	67	5.97

Atom	x (Å)	y (Å)	z (Å)
N1	1.320	-1.024	0.000
C2	1.259	0.261	0.000
C3	0.000	1.061	0.000
C4	-1.299	0.265	0.000
C5	-1.106	-1.221	0.000
C6	0.121	-1.764	0.000
O7	0.028	2.281	0.000
H8	2.188	0.836	0.000
H9	-1.893	0.583	0.870
H10	-1.988	-1.857	0.000
H11	0.267	-2.841	0.000
H12	-1.893	0.583	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2869	2.4681	2.9192	2.4343	1.4091	3.5487	2.0521	3.6968	3.4111	2.0995	3.6968
C2	1.2869		1.4920	2.5583	2.7914	2.3236	2.3654	1.0915	3.2863	3.8771	3.2567	3.2863
C3	2.4681	1.4920		1.5234	2.5359	2.8283	1.2201	2.1992	2.1377	3.5312	3.9110	2.1377
C4	2.9192	2.5583	1.5234		1.4982	2.4771	2.4136	3.5329	1.1008	2.2315	3.4782	1.1008
C5	2.4343	2.7914	2.5359	1.4982		1.3425	3.6809	3.8830	2.1520	1.0874	2.1238	2.1520
C6	1.4091	2.3236	2.8283	2.4771	1.3425		4.0465	3.3212	3.2136	2.1109	1.0860	3.2136
O7	3.5487	2.3654	1.2201	2.4136	3.6809	4.0465		2.5984	2.7078	4.6034	5.1272	2.7078
H8	2.0521	1.0915	2.1992	3.5329	3.8830	3.3212	2.5984		4.1802	4.9684	4.1476	4.1802
H9	3.6968	3.2863	2.1377	1.1008	2.1520	3.2136	2.7078	4.1802		2.5929	4.1410	1.7406
H10	3.4111	3.8771	3.5312	2.2315	1.0874	2.1109	4.6034	4.9684	2.5929		2.4599	2.5929
H11	2.0995	3.2567	3.9110	3.4782	2.1238	1.0860	5.1272	4.1476	4.1410	2.4599		4.1410
H12	3.6968	3.2863	2.1377	1.1008	2.1520	3.2136	2.7078	4.1802	1.7406	2.5929	4.1410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.130	N1	C2	H8	119.042
N1	C6	C5	124.411	N1	C6	H11	113.966
C2	N1	C6	118.988	C2	C3	C4	116.070
C2	C3	O7	121.093	C3	C2	H8	115.828
C3	C4	C5	114.117	C3	C4	H9	108.013
C3	C4	H12	108.013	C4	C3	O7	122.837
C4	C5	C6	121.284	C4	C5	H10	118.453
C5	C4	H9	110.858	C5	C4	H12	110.858
C5	C6	H11	121.623	C6	C5	H10	120.263
H9	C4	H12	104.481

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: G3B3

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	0.011
3	C	0.433
4	C	-0.410
5	C	-0.100
6	C	0.012
7	O	-0.455
8	H	0.166
9	H	0.203
10	H	0.150
11	H	0.152
12	H	0.203

	x	y	z	Total
	-2.190	-1.871	0.000	2.880
CHELPG
AIM
ESP

<r²>	179.536
(<r²>)^1/2	13.399

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)