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	hartrees
Energy at 0K	-323.302945
Energy at 298.15K	-323.309772
Nuclear repulsion energy	274.477756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3469	54.09
2	A'	3283	3131	5.38
3	A'	3272	3120	3.63
4	A'	3256	3106	2.01
5	A'	3226	3077	11.88
6	A'	1760	1678	415.37
7	A'	1691	1612	115.09
8	A'	1615	1540	34.86
9	A'	1518	1448	0.61
10	A'	1478	1409	6.59
11	A'	1425	1359	0.88
12	A'	1304	1243	16.96
13	A'	1257	1199	9.96
14	A'	1199	1143	12.53
15	A'	1132	1080	21.65
16	A'	1042	993	2.85
17	A'	1018	971	12.07
18	A'	840	801	3.94
19	A'	628	599	0.39
20	A'	553	527	6.61
21	A'	451	430	7.89
22	A"	1043	995	0.10
23	A"	984	939	1.49
24	A"	886	845	35.13
25	A"	821	783	94.87
26	A"	787	751	47.36
27	A"	728	695	38.10
28	A"	515	491	36.51
29	A"	401	382	0.54
30	A"	189	181	3.92

Atom	x (Å)	y (Å)
N1	-1.141	0.232
C2	0.000	1.058
C3	1.242	0.322
C4	1.267	-1.043
C5	0.062	-1.805
C6	-1.124	-1.134
O7	-0.131	2.301
H8	2.147	0.913
H9	2.218	-1.563
H10	0.081	-2.885
H11	-2.086	-1.626
H12	-2.018	0.734

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4080	2.3839	2.7246	2.3659	1.3662	2.3021	3.3570	3.8088	3.3479	2.0856	1.0105
C2	1.4080		1.4433	2.4535	2.8636	2.4629	1.2500	2.1516	3.4340	3.9436	3.3998	2.0440
C3	2.3839	1.4433		1.3654	2.4320	2.7773	2.4082	1.0810	2.1233	3.4105	3.8565	3.2856
C4	2.7246	2.4535	1.3654		1.4254	2.3924	3.6245	2.1451	1.0843	2.1907	3.4038	3.7348
C5	2.3659	2.8636	2.4320	1.4254		1.3627	4.1105	3.4254	2.1696	1.0800	2.1561	3.2820
C6	1.3662	2.4629	2.7773	2.3924	1.3627		3.5755	3.8581	3.3695	2.1253	1.0815	2.0704
O7	2.3021	1.2500	2.4082	3.6245	4.1105	3.5755		2.6667	4.5223	5.1902	4.3876	2.4536
H8	3.3570	2.1516	1.0810	2.1451	3.4254	3.8581	2.6667		2.4776	4.3236	4.9365	4.1686
H9	3.8088	3.4340	2.1233	1.0843	2.1696	3.3695	4.5223	2.4776		2.5131	4.3053	4.8190
H10	3.3479	3.9436	3.4105	2.1907	1.0800	2.1253	5.1902	4.3236	2.5131		2.5061	4.1830
H11	2.0856	3.3998	3.8565	3.4038	2.1561	1.0815	4.3876	4.9365	4.3053	2.5061		2.3609
H12	1.0105	2.0440	3.2856	3.7348	3.2820	2.0704	2.4536	4.1686	4.8190	4.1830	2.3609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.448	N1	C2	O7	119.906
N1	C6	C5	120.219	N1	C6	H11	116.391
C2	N1	C6	125.189	C2	N1	H12	114.373
C2	C3	C4	121.720	C2	C3	H8	116.190
C3	C2	O7	126.646	C3	C4	C5	121.242
C3	C4	H9	119.737	C4	C3	H8	122.090
C4	C5	C6	118.182	C4	C5	H10	121.328
C5	C4	H9	119.022	C5	C6	H11	123.390
C6	N1	H12	120.438	C6	C5	H10	120.489

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B1B95/6-31G

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	-0.730
2	C	0.507
3	C	-0.189
4	C	-0.116
5	C	-0.205
6	C	0.145
7	O	-0.484
8	H	0.181
9	H	0.171
10	H	0.170
11	H	0.194
12	H	0.356

	x	y	z	Total
	-1.247	-4.458	0.000	4.629
CHELPG
AIM
ESP

	x	y	z
x	9.524	0.004	0.000
y	0.004	11.953	0.000
z	0.000	0.000	2.951

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)