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	hartrees
Energy at 0K	-321.688121
Energy at 298.15K	-321.694425
Nuclear repulsion energy	270.940001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3112	10.59
2	A	3187	3075	4.42
3	A	3132	3022	38.66
4	A	3093	2985	0.52
5	A	3012	2906	0.79
6	A	1747	1686	149.31
7	A	1700	1640	42.17
8	A	1565	1510	124.79
9	A	1471	1419	32.56
10	A	1451	1400	6.75
11	A	1430	1380	16.79
12	A	1345	1298	5.60
13	A	1253	1209	7.23
14	A	1232	1188	0.77
15	A	1095	1056	61.36
16	A	1042	1005	1.51
17	A	1035	999	1.90
18	A	990	955	4.93
19	A	967	933	49.30
20	A	950	916	3.06
21	A	938	905	5.53
22	A	744	718	47.19
23	A	728	702	16.84
24	A	607	585	1.55
25	A	580	559	0.21
26	A	534	516	2.03
27	A	468	451	1.96
28	A	456	440	1.80
29	A	272	263	3.26
30	A	50	48	2.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.350	-1.288	0.116
C2	1.061	-0.043	0.009
C3	0.266	1.266	0.155
C4	-1.217	1.133	-0.057
C5	-1.784	-0.080	-0.118
C6	-0.943	-1.268	0.037
O7	2.276	-0.036	-0.166
H8	0.707	1.999	-0.530
H9	-1.804	2.043	-0.131
H10	-2.850	-0.214	-0.250
H11	-1.457	-2.226	0.101
H12	0.448	1.654	1.171

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4370	2.5556	2.8896	2.4640	1.2965	2.3138	3.3688	3.9750	3.3959	2.0363	3.1272
C2	1.4370		1.5387	2.5647	2.8482	2.3491	1.2277	2.1419	3.5471	3.9236	3.3335	2.1464
C3	2.5556	1.5387		1.5036	2.4673	2.8102	2.4166	1.0960	2.2294	3.4735	3.8945	1.1035
C4	2.8896	2.5647	1.5036		1.3406	2.4188	3.6853	2.1622	1.0854	2.1264	3.3722	2.1338
C5	2.4640	2.8482	2.4673	1.3406		1.4639	4.0608	3.2709	2.1232	1.0827	2.1826	3.1068
C6	1.2965	2.3491	2.8102	2.4188	1.4639		3.4531	3.7041	3.4255	2.1975	1.0891	3.4296
O7	2.3138	1.2277	2.4166	3.6853	4.0608	3.4531		2.5956	4.5797	5.1302	4.3360	2.8259
H8	3.3688	2.1419	1.0960	2.1622	3.2709	3.7041	2.5956		2.5431	4.1992	4.7891	1.7554
H9	3.9750	3.5471	2.2294	1.0854	2.1232	3.4255	4.5797	2.5431		2.4911	4.2902	2.6308
H10	3.3959	3.9236	3.4735	2.1264	1.0827	2.1975	5.1302	4.1992	2.4911		2.4728	4.0487
H11	2.0363	3.3335	3.8945	3.3722	2.1826	1.0891	4.3360	4.7891	4.2902	2.4728		4.4534
H12	3.1272	2.1464	1.1035	2.1338	3.1068	3.4296	2.8259	1.7554	2.6308	4.0487	4.4534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.326	N1	C2	O7	120.322
N1	C6	C5	126.309	N1	C6	H11	116.945
C2	N1	C6	118.398	C2	C3	C4	114.912
C2	C3	H8	107.580	C2	C3	H12	107.510
C3	C2	O7	121.334	C3	C4	C5	120.227
C3	C4	H9	117.975	C4	C3	H8	111.596
C4	C3	H12	108.896	C4	C5	C6	119.126
C4	C5	H10	122.322	C5	C4	H9	121.778
C5	C6	H11	116.744	C6	C5	H10	118.529
H8	C3	H12	105.895

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

using model chemistry: B3LYP/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	-0.517
2	C	0.590
3	C	-0.549
4	C	-0.113
5	C	-0.238
6	C	0.103
7	O	-0.432
8	H	0.255
9	H	0.214
10	H	0.202
11	H	0.223
12	H	0.262

	x	y	z	Total
	-4.262	2.384	0.295	4.892
CHELPG
AIM
ESP

	x	y	z
x	10.304	0.550	0.090
y	0.550	8.853	0.001
z	0.090	0.001	3.604

<r²>	179.368
(<r²>)^1/2	13.393

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

using model chemistry: B3LYP/3-21G

States and conformations

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