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	hartrees
Energy at 0K	-319.239383
Energy at 298.15K	-319.245221
Nuclear repulsion energy	265.430237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3078	3.44
2	A'	3450	3046	11.79
3	A'	3405	3007	3.26
4	A'	3310	2923	2.49
5	A'	1844	1629	24.84
6	A'	1789	1580	12.79
7	A'	1740	1536	5.38
8	A'	1599	1412	7.52
9	A'	1491	1317	9.22
10	A'	1463	1292	0.95
11	A'	1403	1239	0.25
12	A'	1297	1146	20.46
13	A'	1218	1075	3.49
14	A'	1061	937	2.93
15	A'	984	869	2.24
16	A'	917	810	3.28
17	A'	772	682	4.91
18	A'	587	518	2.83
19	A'	509	450	3.47
20	A'	425	375	8.77
21	A"	3394	2997	1.38
22	A"	1308	1155	0.31
23	A"	1079	953	0.01
24	A"	1041	919	4.41
25	A"	927	819	2.97
26	A"	806	712	16.85
27	A"	602	531	8.07
28	A"	375	331	3.07
29	A"	287	253	6.10
30	A"	81	72	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.337	-1.075	0.000
C2	-1.250	0.234	0.000
C3	0.000	1.118	0.000
C4	1.289	0.344	0.000
C5	1.272	-0.996	0.000
C6	-0.012	-1.808	0.000
O7	-0.075	2.375	0.000
H8	-2.208	0.786	0.000
H9	2.227	0.912	0.000
H10	2.204	-1.578	0.000
H11	-0.029	-2.479	0.883
H12	-0.029	-2.479	-0.883

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3122	2.5688	2.9846	2.6104	1.5141	3.6739	2.0546	4.0804	3.5769	2.1125	2.1125
C2	1.3122		1.5311	2.5411	2.8061	2.3880	2.4423	1.1054	3.5423	3.9009	3.1038	3.1038
C3	2.5688	1.5311		1.5034	2.4672	2.9260	1.2591	2.2329	2.2364	3.4827	3.7042	3.7042
C4	2.9846	2.5411	1.5034		1.3397	2.5141	2.4464	3.5245	1.0967	2.1289	3.2379	3.2379
C5	2.6104	2.8061	2.4672	1.3397		1.5192	3.6299	3.9096	2.1331	1.0992	2.1616	2.1616
C6	1.5141	2.3880	2.9260	2.5141	1.5192		4.1833	3.3984	3.5225	2.2281	1.1095	1.1095
O7	3.6739	2.4423	1.2591	2.4464	3.6299	4.1833		2.6602	2.7275	4.5631	4.9340	4.9340
H8	2.0546	1.1054	2.2329	3.5245	3.9096	3.3984	2.6602		4.4367	5.0056	4.0234	4.0234
H9	4.0804	3.5423	2.2364	1.0967	2.1331	3.5225	2.7275	4.4367		2.4899	4.1671	4.1671
H10	3.5769	3.9009	3.4827	2.1289	1.0992	2.2281	4.5631	5.0056	2.4899		2.5648	2.5648
H11	2.1125	3.1038	3.7042	3.2379	2.1616	1.1095	4.9340	4.0234	4.1671	2.5648		1.7665
H12	2.1125	3.1038	3.7042	3.2379	2.1616	1.1095	4.9340	4.0234	4.1671	2.5648	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	129.068	N1	C2	H8	116.129
N1	C6	C5	118.756	N1	C6	H11	106.230
N1	C6	H12	106.230	C2	N1	C6	115.134
C2	C3	C4	113.732	C2	C3	O7	121.862
C3	N1	H8	56.448	C3	C4	C5	120.292
C3	C4	H9	117.813	C4	C3	O7	124.406
C4	C5	C6	123.018	C4	C5	H10	121.284
C5	C4	H9	121.894	C5	C6	H11	109.642
C5	C6	H12	109.642	C6	C5	H10	115.698
H11	C6	H12	105.514

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

using model chemistry: B1B95/STO-3G

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	-0.195
2	C	-0.004
3	C	0.130
4	C	-0.103
5	C	-0.067
6	C	-0.091
7	O	-0.170
8	H	0.096
9	H	0.095
10	H	0.092
11	H	0.108
12	H	0.108

	x	y	z	Total
	1.685	-1.624	0.000	2.340
CHELPG
AIM
ESP

	x	y	z
x	4.950	-0.587	0.000
y	-0.587	8.751	0.000
z	0.000	0.000	1.879

<r²>	185.069
(<r²>)^1/2	13.604

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

using model chemistry: B1B95/STO-3G

States and conformations

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