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	hartrees
Energy at 0K	-323.362672
Energy at 298.15K	-323.368692
HF Energy	-323.362672
Nuclear repulsion energy	268.804667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3094	38.06
2	A'	3089	3064	7.30
3	A'	3059	3034	23.66
4	A'	2937	2914	2.90
5	A'	1685	1671	152.85
6	A'	1619	1606	18.42
7	A'	1527	1514	7.90
8	A'	1395	1384	14.31
9	A'	1389	1378	7.35
10	A'	1335	1324	0.05
11	A'	1290	1279	4.57
12	A'	1207	1197	2.60
13	A'	1176	1167	10.49
14	A'	1001	993	6.87
15	A'	936	928	7.56
16	A'	901	894	5.16
17	A'	714	708	12.96
18	A'	572	567	4.36
19	A'	486	482	14.38
20	A'	429	425	10.79
21	A"	2954	2930	2.47
22	A"	1156	1147	2.82
23	A"	949	941	2.43
24	A"	943	935	0.27
25	A"	848	841	0.01
26	A"	734	728	20.21
27	A"	538	534	6.80
28	A"	402	398	13.41
29	A"	269	266	1.15
30	A"	66	65	5.98

Atom	x (Å)	y (Å)	z (Å)
N1	1.330	-1.035	0.000
C2	1.272	0.257	0.000
C3	0.000	1.079	0.000
C4	-1.311	0.269	0.000
C5	-1.115	-1.232	0.000
C6	0.119	-1.783	0.000
O7	0.031	2.305	0.000
H8	2.203	0.843	0.000
H9	-1.907	0.584	0.877
H10	-2.005	-1.870	0.000
H11	0.270	-2.866	0.000
H12	-1.907	0.584	-0.877

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2934	2.4973	2.9448	2.4526	1.4229	3.5838	2.0712	3.7236	3.4373	2.1155	3.7236
C2	1.2934		1.5142	2.5824	2.8130	2.3432	2.3947	1.1002	3.3133	3.9064	3.2798	3.3133
C3	2.4973	1.5142		1.5406	2.5655	2.8646	1.2267	2.2155	2.1559	3.5659	3.9541	2.1559
C4	2.9448	2.5824	1.5406		1.5133	2.5013	2.4383	3.5601	1.1062	2.2490	3.5109	1.1062
C5	2.4526	2.8130	2.5655	1.5133		1.3521	3.7178	3.9132	2.1666	1.0951	2.1423	2.1666
C6	1.4229	2.3432	2.8646	2.5013	1.3521		4.0894	3.3524	3.2373	2.1259	1.0932	3.2373
O7	3.5838	2.3947	1.2267	2.4383	3.7178	4.0894		2.6183	2.7354	4.6451	5.1767	2.7354
H8	2.0712	1.1002	2.2155	3.5601	3.9132	3.3524	2.6183		4.2099	5.0066	4.1826	4.2099
H9	3.7236	3.3133	2.1559	1.1062	2.1666	3.2373	2.7354	4.2099		2.6086	4.1729	1.7539
H10	3.4373	3.9064	3.5659	2.2490	1.0951	2.1259	4.6451	5.0066	2.6086		2.4831	2.6086
H11	2.1155	3.2798	3.9541	3.5109	2.1423	1.0932	5.1767	4.1826	4.1729	2.4831		4.1729
H12	3.7236	3.3133	2.1559	1.1062	2.1666	3.2373	2.7354	4.2099	1.7539	2.6086	4.1729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.437	N1	C2	H8	119.618
N1	C6	C5	124.199	N1	C6	H11	113.806
C2	N1	C6	119.158	C2	C3	C4	115.416
C2	C3	O7	121.430	C3	C2	H8	114.944
C3	C4	C5	114.290	C3	C4	H9	107.956
C3	C4	H12	107.956	C4	C3	O7	123.154
C4	C5	C6	121.500	C4	C5	H10	118.246
C5	C4	H9	110.641	C5	C4	H12	110.641
C5	C6	H11	121.994	C6	C5	H10	120.253
H9	C4	H12	104.882

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: BLYP/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	-0.340
2	C	0.018
3	C	0.421
4	C	-0.381
5	C	-0.064
6	C	0.022
7	O	-0.435
8	H	0.138
9	H	0.185
10	H	0.123
11	H	0.126
12	H	0.185

	x	y	z
x	10.115	0.758	0.000
y	0.758	11.608	0.000
z	0.000	0.000	4.295

<r²>	182.273
(<r²>)^1/2	13.501

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)