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	hartrees
Energy at 0K	-321.549272
Energy at 298.15K	-321.555606
Nuclear repulsion energy	270.668546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3095	4.42
2	A'	3215	3070	6.09
3	A'	3171	3028	30.87
4	A'	3065	2927	1.25
5	A'	1734	1656	95.42
6	A'	1700	1624	38.52
7	A'	1626	1553	14.16
8	A'	1452	1387	22.41
9	A'	1440	1375	13.73
10	A'	1414	1350	4.14
11	A'	1328	1268	3.72
12	A'	1260	1203	11.51
13	A'	1169	1116	31.21
14	A'	1004	959	1.79
15	A'	994	949	20.59
16	A'	918	877	8.71
17	A'	750	716	8.02
18	A'	561	535	8.58
19	A'	515	492	9.57
20	A'	428	409	13.26
21	A"	3094	2954	0.03
22	A"	1274	1217	3.93
23	A"	1089	1040	0.94
24	A"	1029	982	0.47
25	A"	946	904	5.48
26	A"	817	780	50.63
27	A"	560	535	2.87
28	A"	485	463	1.32
29	A"	275	263	4.62
30	A"	79	75	13.68

Atom	x (Å)	y (Å)	z (Å)
N1	-1.155	-1.254	0.000
C2	-1.262	0.213	0.000
C3	0.000	1.067	0.000
C4	1.266	0.325	0.000
C5	1.273	-1.018	0.000
C6	0.020	-1.772	0.000
O7	-0.053	2.303	0.000
H8	-1.867	0.492	0.872
H9	2.174	0.912	0.000
H10	2.201	-1.577	0.000
H11	0.091	-2.855	0.000
H12	-1.867	0.492	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4712	2.5927	2.8899	2.4398	1.2839	3.7233	2.0776	3.9722	3.3721	2.0295	2.0776
C2	1.4712		1.5236	2.5299	2.8184	2.3627	2.4137	1.0975	3.5067	3.8989	3.3539	1.0975
C3	2.5927	1.5236		1.4674	2.4434	2.8388	1.2365	2.1396	2.1799	3.4410	3.9237	2.1396
C4	2.8899	2.5299	1.4674		1.3428	2.4383	2.3773	3.2563	1.0823	2.1197	3.3898	3.2563
C5	2.4398	2.8184	2.4434	1.3428		1.4624	3.5758	3.5924	2.1304	1.0837	2.1845	3.5924
C6	1.2839	2.3627	2.8388	2.4383	1.4624		4.0747	3.0735	3.4416	2.1902	1.0863	3.0735
O7	3.7233	2.4137	1.2365	2.3773	3.5758	4.0747		2.7071	2.6259	4.4875	5.1600	2.7071
H8	2.0776	1.0975	2.1396	3.2563	3.5924	3.0735	2.7071		4.1561	4.6475	3.9755	1.7434
H9	3.9722	3.5067	2.1799	1.0823	2.1304	3.4416	2.6259	4.1561		2.4898	4.3051	4.1561
H10	3.3721	3.8989	3.4410	2.1197	1.0837	2.1902	4.4875	4.6475	2.4898		2.4668	4.6475
H11	2.0295	3.3539	3.9237	3.3898	2.1845	1.0863	5.1600	3.9755	4.3051	2.4668		3.9755
H12	2.0776	1.0975	2.1396	3.2563	3.5924	3.0735	2.7071	1.7434	4.1561	4.6475	3.9755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.925	N1	C2	H8	107.068
N1	C2	H12	107.068	N1	C6	C5	125.219
N1	C6	H11	117.556	C2	N1	C6	117.934
C2	C3	C4	115.508	C2	C3	O7	121.620
C3	C2	H8	108.336	C3	C2	H12	108.336
C3	C4	C5	120.734	C3	C4	H9	116.706
C4	C3	O7	122.873	C4	C5	C6	120.680
C4	C5	H10	121.395	C5	C4	H9	122.559
C5	C6	H11	117.226	C6	C5	H10	117.925
H8	C2	H12	105.178

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

using model chemistry: B1B95/3-21G*

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	-0.457
2	C	-0.366
3	C	0.371
4	C	-0.206
5	C	-0.253
6	C	0.073
7	O	-0.468
8	H	0.291
9	H	0.249
10	H	0.235
11	H	0.241
12	H	0.291

	x	y	z	Total
	1.594	-1.948	0.000	2.518
CHELPG
AIM
ESP

	x	y	z
x	8.516	-0.586	0.000
y	-0.586	10.610	0.000
z	0.000	0.000	3.475

<r²>	180.246
(<r²>)^1/2	13.426

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

using model chemistry: B1B95/3-21G*

States and conformations

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