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	hartrees
Energy at 0K	-323.134673
Energy at 298.15K	-323.141135
HF Energy	-323.134673
Nuclear repulsion energy	273.128662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3445	40.45
2	A'	3175	3123	4.68
3	A'	3163	3111	4.00
4	A'	3146	3094	4.62
5	A'	3117	3065	14.02
6	A'	1751	1722	439.60
7	A'	1630	1603	35.20
8	A'	1557	1531	45.50
9	A'	1465	1441	1.67
10	A'	1423	1400	2.50
11	A'	1349	1327	0.58
12	A'	1217	1197	18.19
13	A'	1194	1174	4.15
14	A'	1134	1115	11.51
15	A'	1087	1069	18.51
16	A'	1009	993	2.30
17	A'	968	952	10.25
18	A'	799	786	5.40
19	A'	597	587	0.81
20	A'	529	520	4.63
21	A'	437	430	6.53
22	A"	961	945	0.00
23	A"	885	870	0.07
24	A"	823	810	14.79
25	A"	739	727	87.76
26	A"	708	697	0.00
27	A"	686	675	25.49
28	A"	467	459	37.73
29	A"	379	372	2.02
30	A"	166	163	1.60

Atom	x (Å)	y (Å)
N1	-1.144	0.245
C2	0.000	1.078
C3	1.253	0.312
C4	1.268	-1.060
C5	0.046	-1.819
C6	-1.137	-1.129
O7	-0.109	2.306
H8	2.170	0.906
H9	2.222	-1.599
H10	0.058	-2.909
H11	-2.119	-1.611
H12	-2.030	0.751

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4151	2.3983	2.7429	2.3828	1.3745	2.3059	3.3790	3.8389	3.3760	2.0968	1.0202
C2	1.4151		1.4688	2.4858	2.8971	2.4827	1.2330	2.1764	3.4797	3.9878	3.4235	2.0566
C3	2.3983	1.4688		1.3719	2.4487	2.7909	2.4154	1.0922	2.1431	3.4358	3.8817	3.3128
C4	2.7429	2.4858	1.3719		1.4384	2.4061	3.6371	2.1629	1.0962	2.2102	3.4314	3.7629
C5	2.3828	2.8971	2.4487	1.4384		1.3695	4.1278	3.4545	2.1871	1.0907	2.1748	3.3038
C6	1.3745	2.4827	2.7909	2.4061	1.3695		3.5856	3.8827	3.3920	2.1441	1.0937	2.0814
O7	2.3059	1.2330	2.4154	3.6371	4.1278	3.5856		2.6747	4.5488	5.2182	4.4025	2.4716
H8	3.3790	2.1764	1.0922	2.1629	3.4545	3.8827	2.6747		2.5063	4.3608	4.9725	4.2028
H9	3.8389	3.4797	2.1431	1.0962	2.1871	3.3920	4.5488	2.5063		2.5298	4.3410	4.8590
H10	3.3760	3.9878	3.4358	2.2102	1.0907	2.1441	5.2182	4.3608	2.5298		2.5343	4.2141
H11	2.0968	3.4235	3.8817	3.4314	2.1748	1.0937	4.4025	4.9725	4.3410	2.5343		2.3637
H12	1.0202	2.0566	3.3128	3.7629	3.3038	2.0814	2.4716	4.2028	4.8590	4.2141	2.3637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.517	N1	C2	O7	120.949
N1	C6	C5	120.541	N1	C6	H11	115.853
C2	N1	C6	125.740	C2	N1	H12	114.258
C2	C3	C4	122.064	C2	C3	H8	115.596
C3	C2	O7	126.533	C3	C4	C5	121.214
C3	C4	H9	120.115	C4	C3	H8	122.340
C4	C5	C6	117.923	C4	C5	H10	121.224
C5	C4	H9	118.670	C5	C6	H11	123.606
C6	N1	H12	120.002	C6	C5	H10	120.853

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

using model chemistry: PBEPBEultrafine/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	-0.595
2	C	0.554
3	C	-0.221
4	C	-0.100
5	C	-0.198
6	C	0.086
7	O	-0.501
8	H	0.159
9	H	0.153
10	H	0.152
11	H	0.173
12	H	0.338

	x	y	z	Total
	-1.260	-3.767	0.000	3.973
CHELPG
AIM
ESP

	x	y	z
x	10.198	0.032	0.000
y	0.032	12.288	0.003
z	0.000	0.003	3.380

<r²>	178.548
(<r²>)^1/2	13.362

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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