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	hartrees
Energy at 0K	-321.529161
Energy at 298.15K	-321.535807
HF Energy	-321.529161
Nuclear repulsion energy	273.666455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3057	6.24
2	A'	3375	3032	13.69
3	A'	3334	2995	38.91
4	A'	3226	2899	10.72
5	A'	2003	1800	307.74
6	A'	1922	1727	35.05
7	A'	1836	1650	13.34
8	A'	1578	1418	11.09
9	A'	1557	1399	29.18
10	A'	1525	1371	0.94
11	A'	1482	1332	15.50
12	A'	1372	1233	20.48
13	A'	1257	1129	10.85
14	A'	1109	996	33.37
15	A'	1051	944	22.94
16	A'	1003	901	3.48
17	A'	810	728	11.53
18	A'	600	539	4.62
19	A'	555	499	11.37
20	A'	484	435	24.04
21	A"	3259	2929	6.07
22	A"	1368	1229	5.85
23	A"	1148	1031	0.05
24	A"	1115	1002	2.16
25	A"	1038	932	0.78
26	A"	866	778	52.28
27	A"	597	537	0.31
28	A"	514	462	5.51
29	A"	286	257	1.50
30	A"	82	74	13.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.144	-1.226	0.000
C2	-1.265	0.214	0.000
C3	0.000	1.055	0.000
C4	1.285	0.325	0.000
C5	1.273	-1.001	0.000
C6	-0.004	-1.747	0.000
O7	-0.056	2.248	0.000
H8	-1.854	0.502	0.865
H9	2.187	0.909	0.000
H10	2.186	-1.571	0.000
H11	0.055	-2.824	0.000
H12	-1.854	0.502	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4449	2.5516	2.8819	2.4278	1.2535	3.6407	2.0589	3.9563	3.3476	1.9981	2.0589
C2	1.4449		1.5191	2.5526	2.8142	2.3314	2.3667	1.0856	3.5213	3.8850	3.3126	1.0856
C3	2.5516	1.5191		1.4780	2.4184	2.8018	1.1948	2.1195	2.1919	3.4163	3.8795	2.1195
C4	2.8819	2.5526	1.4780		1.3260	2.4401	2.3448	3.2614	1.0744	2.0986	3.3809	3.2614
C5	2.4278	2.8142	2.4184	1.3260		1.4791	3.5108	3.5765	2.1172	1.0756	2.1928	3.5765
C6	1.2535	2.3314	2.8018	2.4401	1.4791		3.9957	3.0382	3.4429	2.1968	1.0789	3.0382
O7	3.6407	2.3667	1.1948	2.3448	3.5108	3.9957		2.6518	2.6124	4.4283	5.0739	2.6518
H8	2.0589	1.0856	2.1195	3.2614	3.5765	3.0382	2.6518		4.1529	4.6226	3.9318	1.7298
H9	3.9563	3.5213	2.1919	1.0744	2.1172	3.4429	2.6124	4.1529		2.4795	4.2990	4.1529
H10	3.3476	3.8850	3.4163	2.0986	1.0756	2.1968	4.4283	4.6226	2.4795		2.4722	4.6226
H11	1.9981	3.3126	3.8795	3.3809	2.1928	1.0789	5.0739	3.9318	4.2990	2.4722		3.9318
H12	2.0589	1.0856	2.1195	3.2614	3.5765	3.0382	2.6518	1.7298	4.1529	4.6226	3.9318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.806	N1	C2	H8	108.066
N1	C2	H12	108.066	N1	C6	C5	125.157
N1	C6	H11	117.691	C2	N1	C6	119.370
C2	C3	C4	116.789	C2	C3	O7	120.936
C3	C2	H8	107.766	C3	C2	H12	107.766
C3	C4	C5	119.088	C3	C4	H9	117.477
C4	C3	O7	122.275	C4	C5	C6	120.790
C4	C5	H10	121.466	C5	C4	H9	123.434
C5	C6	H11	117.152	C6	C5	H10	117.745
H8	C2	H12	105.634

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

using model chemistry: HF/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	-0.471
2	C	-0.215
3	C	0.480
4	C	-0.228
5	C	-0.229
6	C	0.081
7	O	-0.547
8	H	0.229
9	H	0.237
10	H	0.228
11	H	0.207
12	H	0.229

	x	y	z	Total
	1.961	-2.553	0.000	3.219
CHELPG
AIM
ESP

	x	y	z
x	8.490	-0.611	0.000
y	-0.611	10.698	0.001
z	0.000	0.001	4.060

<r²>	177.147
(<r²>)^1/2	13.310

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

using model chemistry: HF/6-31G*

States and conformations

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