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	hartrees
Energy at 0K	-321.644998
Energy at 298.15K	-321.651638
HF Energy	-321.644998
Nuclear repulsion energy	274.303939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3033	4.71
2	A	3325	3008	10.43
3	A	3274	2961	33.54
4	A	3216	2909	3.56
5	A	3187	2883	10.95
6	A	1962	1775	353.00
7	A	1895	1715	39.28
8	A	1811	1638	11.58
9	A	1553	1405	17.93
10	A	1543	1395	25.95
11	A	1513	1368	1.72
12	A	1464	1324	15.34
13	A	1358	1228	20.41
14	A	1355	1226	6.68
15	A	1244	1125	9.34
16	A	1146	1036	0.08
17	A	1110	1004	1.40
18	A	1097	992	32.84
19	A	1048	948	23.44
20	A	1034	935	0.81
21	A	990	896	2.53
22	A	864	781	51.21
23	A	801	725	12.37
24	A	599	542	0.01
25	A	599	542	4.93
26	A	553	500	11.42
27	A	512	463	3.97
28	A	487	440	22.83
29	A	287	260	1.36
30	A	72	65	11.93

Atom	x (Å)	y (Å)	z (Å)
N1	1.185	-1.181	0.000
C2	-0.255	-1.255	-0.000
C3	-1.053	0.034	0.000
C4	-0.281	1.293	0.000
C5	1.039	1.236	-0.000
C6	1.742	-0.064	0.000
O7	-2.243	0.020	-0.000
H8	-0.566	-1.832	0.864
H9	-0.832	2.214	-0.000
H10	1.637	2.128	-0.000
H11	2.820	-0.038	0.000
H12	-0.566	-1.832	-0.864

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4426	2.5472	2.8761	2.4213	1.2480	3.6323	2.0582	3.9488	3.3393	1.9946	2.0582
C2	1.4426		1.5165	2.5487	2.8074	2.3260	2.3615	1.0839	3.5168	3.8765	3.3076	1.0839
C3	2.5472	1.5165		1.4769	2.4129	2.7976	1.1892	2.1133	2.1910	3.4092	3.8744	2.1133
C4	2.8761	2.5487	1.4769		1.3215	2.4369	2.3380	3.2546	1.0726	2.0923	3.3754	3.2546
C5	2.4213	2.8074	2.4129	1.3215		1.4783	3.4994	3.5682	2.1108	1.0739	2.1902	3.5682
C6	1.2480	2.3260	2.7976	2.4369	1.4783		3.9859	3.0329	3.4374	2.1943	1.0781	3.0329
O7	3.6323	2.3615	1.1892	2.3380	3.4994	3.9859		2.6436	2.6081	4.4153	5.0632	2.6436
H8	2.0582	1.0839	2.1133	3.2546	3.5682	3.0329	2.6436		4.1455	4.6127	3.9279	1.7277
H9	3.9488	3.5168	2.1910	1.0726	2.1108	3.4374	2.6081	4.1455		2.4705	4.2906	4.1454
H10	3.3393	3.8765	3.4092	2.0923	1.0739	2.1943	4.4153	4.6127	2.4705		2.4679	4.6127
H11	1.9946	3.3076	3.8744	3.3754	2.1902	1.0781	5.0632	3.9279	4.2906	2.4679		3.9279
H12	2.0582	1.0839	2.1133	3.2546	3.5682	3.0329	2.6436	1.7277	4.1454	4.6127	3.9279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.794	N1	C2	H8	108.269
N1	C2	H12	108.269	N1	C6	C5	125.064
N1	C6	H11	117.890	C2	N1	C6	119.474
C2	C3	C4	116.730	C2	C3	O7	121.089
C3	C2	H8	107.546	C3	C2	H12	107.547
C3	C4	C5	119.034	C3	C4	H9	117.618
C4	C3	O7	122.182	C4	C5	C6	120.903
C4	C5	H10	121.385	C5	C4	H9	123.347
C5	C6	H11	117.046	C6	C5	H10	117.712
H8	C2	H12	105.683

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: HF/daug-cc-pVTZ

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	-0.907
2	C	-0.473
3	C	1.793
4	C	-0.344
5	C	-0.643
6	C	-0.607
7	O	-1.516
8	H	0.323
9	H	0.841
10	H	0.580
11	H	0.630
12	H	0.323

	x	y	z	Total
	2.798	1.879	0.000	3.371
CHELPG
AIM
ESP

	x	y	z
x	11.988	0.387	0.000
y	0.387	9.868	0.000
z	0.000	0.000	6.214

<r²>	176.737
(<r²>)^1/2	13.294

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)