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	hartrees
Energy at 0K	-322.596868
Energy at 298.15K
HF Energy	-321.538638
Nuclear repulsion energy	271.571496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3087	20.37
2	A'	3283	3058	1.93
3	A'	3258	3035	8.48
4	A'	3123	2909	3.37
5	A'	1851	1725	155.73
6	A'	1745	1626	14.41
7	A'	1694	1578	1.57
8	A'	1478	1377	15.01
9	A'	1465	1365	2.46
10	A'	1406	1310	4.56
11	A'	1384	1289	5.98
12	A'	1302	1213	7.54
13	A'	1256	1170	1.58
14	A'	1050	979	12.54
15	A'	985	918	3.45
16	A'	958	893	4.64
17	A'	769	716	8.56
18	A'	599	558	3.95
19	A'	512	477	13.36
20	A'	455	424	16.20
21	A"	3162	2946	0.79
22	A"	1212	1129	3.93
23	A"	986	918	0.01
24	A"	969	903	0.81
25	A"	886	825	1.81
26	A"	766	713	35.53
27	A"	549	512	5.57
28	A"	420	391	20.25
29	A"	272	253	3.72
30	A"	50i	46i	5.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.322	-1.030	0.000
C2	1.268	0.250	0.000
C3	0.000	1.058	0.000
C4	-1.303	0.280	0.000
C5	-1.115	-1.209	0.000
C6	0.105	-1.765	0.000
O7	0.042	2.272	0.000
H8	2.188	0.824	0.000
H9	-1.880	0.599	0.871
H10	-1.995	-1.836	0.000
H11	0.244	-2.835	0.000
H12	-1.880	0.599	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2807	2.4716	2.9339	2.4428	1.4213	3.5411	2.0468	3.6964	3.4130	2.1024	3.6964
C2	1.2807		1.5038	2.5712	2.7934	2.3262	2.3647	1.0849	3.2846	3.8721	3.2501	3.2846
C3	2.4716	1.5038		1.5179	2.5268	2.8259	1.2142	2.2003	2.1221	3.5152	3.9012	2.1221
C4	2.9339	2.5712	1.5179		1.5015	2.4840	2.4035	3.5332	1.0921	2.2265	3.4785	1.0921
C5	2.4428	2.7934	2.5268	1.5015		1.3408	3.6683	3.8783	2.1482	1.0806	2.1186	2.1482
C6	1.4213	2.3262	2.8259	2.4840	1.3408		4.0379	3.3232	3.2081	2.1015	1.0785	3.2081
O7	3.5411	2.3647	1.2142	2.4035	3.6683	4.0379		2.5881	2.6928	4.5852	5.1110	2.6928
H8	2.0468	1.0849	2.2003	3.5332	3.8783	3.3232	2.5881		4.1660	4.9570	4.1438	4.1660
H9	3.6964	3.2846	2.1221	1.0921	2.1482	3.2081	2.6928	4.1660		2.5888	4.1308	1.7419
H10	3.4130	3.8721	3.5152	2.2265	1.0806	2.1015	4.5852	4.9570	2.5888		2.4515	2.5888
H11	2.1024	3.2501	3.9012	3.4785	2.1186	1.0785	5.1110	4.1438	4.1308	2.4515		4.1308
H12	3.6964	3.2846	2.1221	1.0921	2.1482	3.2081	2.6928	4.1660	1.7419	2.5888	4.1308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.957	N1	C2	H8	119.586
N1	C6	C5	124.326	N1	C6	H11	113.793
C2	N1	C6	118.747	C2	C3	C4	116.621
C2	C3	O7	120.545	C3	C2	H8	115.457
C3	C4	C5	113.616	C3	C4	H9	107.682
C3	C4	H12	107.682	C4	C3	O7	122.834
C4	C5	C6	121.734	C4	C5	H10	118.228
C5	C4	H9	110.853	C5	C4	H12	110.853
C5	C6	H11	121.880	C6	C5	H10	120.039
H9	C4	H12	105.783

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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