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	hartrees
Energy at 0K	-323.497404
Energy at 298.15K	-323.503638
HF Energy	-323.497404
Nuclear repulsion energy	271.625632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3090	9.57
2	A'	3181	3052	13.03
3	A'	3106	2980	48.92
4	A'	3009	2887	7.73
5	A'	1773	1701	226.00
6	A'	1719	1649	64.96
7	A'	1665	1597	59.22
8	A'	1463	1403	14.46
9	A'	1434	1376	18.62
10	A'	1418	1360	33.79
11	A'	1381	1325	8.44
12	A'	1236	1185	55.51
13	A'	1146	1100	38.31
14	A'	1002	962	2.20
15	A'	953	914	17.68
16	A'	890	854	6.04
17	A'	774	742	7.82
18	A'	584	561	0.22
19	A'	537	515	1.96
20	A'	460	442	3.54
21	A"	3027	2904	6.29
22	A"	1209	1160	0.00
23	A"	1030	988	2.73
24	A"	1000	959	6.57
25	A"	868	833	22.46
26	A"	790	758	16.74
27	A"	600	576	4.81
28	A"	364	349	1.47
29	A"	297	285	3.47
30	A"	65	62	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.257	0.402	0.000
C2	0.000	1.093	0.000
C3	1.251	0.284	0.000
C4	1.227	-1.058	0.000
C5	-0.072	-1.802	0.000
C6	-1.265	-0.879	0.000
O7	0.021	2.308	0.000
H8	2.175	0.854	0.000
H9	2.146	-1.643	0.000
H10	-0.142	-2.471	0.872
H11	-2.244	-1.372	0.000
H12	-0.142	-2.471	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4348	2.5110	2.8820	2.5019	1.2804	2.2953	3.4621	3.9704	3.2023	2.0297	3.2023
C2	1.4348		1.4894	2.4765	2.8951	2.3424	1.2156	2.1879	3.4768	3.6711	3.3331	3.6711
C3	2.5110	1.4894		1.3426	2.4699	2.7717	2.3683	1.0860	2.1247	3.2076	3.8671	3.2076
C4	2.8820	2.4765	1.3426		1.4971	2.4990	3.5760	2.1347	1.0889	2.1517	3.4850	2.1517
C5	2.5019	2.8951	2.4699	1.4971		1.5083	4.1107	3.4792	2.2239	1.1013	2.2134	1.1013
C6	1.2804	2.3424	2.7717	2.4990	1.5083		3.4364	3.8520	3.4958	2.1345	1.0958	2.1345
O7	2.2953	1.2156	2.3683	3.5760	4.1107	3.4364		2.5985	4.4861	4.8602	4.3212	4.8602
H8	3.4621	2.1879	1.0860	2.1347	3.4792	3.8520	2.5985		2.4974	4.1454	4.9479	4.1454
H9	3.9704	3.4768	2.1247	1.0889	2.2239	3.4958	4.4861	2.4974		2.5848	4.3979	2.5848
H10	3.2023	3.6711	3.2076	2.1517	1.1013	2.1345	4.8602	4.1454	2.5848		2.5265	1.7440
H11	2.0297	3.3331	3.8671	3.4850	2.2134	1.0958	4.3212	4.9479	4.3979	2.5265		2.5265
H12	3.2023	3.6711	3.2076	2.1517	1.1013	2.1345	4.8602	4.1454	2.5848	1.7440	2.5265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.334	N1	C2	O7	119.773
N1	C6	C5	127.381	N1	C6	H11	117.119
C2	N1	C6	119.133	C2	C3	C4	121.876
C2	C3	H8	115.436	C3	C2	O7	121.892
C3	C4	C5	120.771	C3	C4	H9	121.459
C4	C3	H8	122.687	C4	C5	C6	112.504
C4	C5	H10	110.894	C4	C5	H12	110.894
C5	C4	H9	117.770	C5	C6	H11	115.500
C6	C5	H10	108.756	C6	C5	H12	108.756
H10	C5	H12	104.713

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: TPSSh/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	-0.412
2	C	0.549
3	C	-0.184
4	C	-0.124
5	C	-0.406
6	C	0.073
7	O	-0.453
8	H	0.185
9	H	0.179
10	H	0.208
11	H	0.178
12	H	0.208

	x	y	z	Total
	1.495	-5.459	0.000	5.660
CHELPG
AIM
ESP

	x	y	z
x	8.266	0.392	0.000
y	0.392	12.695	0.000
z	0.000	0.000	4.242

<r²>	179.455
(<r²>)^1/2	13.396

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)