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	hartrees
Energy at 0K	-322.668255
Energy at 298.15K
HF Energy	-321.624044
Nuclear repulsion energy	271.423301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3075	5.35
2	A'	3222	3054	6.01
3	A'	3180	3015	26.79
4	A'	3088	2927	3.28
5	A'	1725	1635	117.76
6	A'	1672	1585	21.91
7	A'	1609	1526	14.76
8	A'	1441	1366	20.37
9	A'	1425	1351	2.83
10	A'	1405	1332	8.95
11	A'	1350	1280	12.73
12	A'	1276	1210	16.52
13	A'	1164	1103	9.08
14	A'	1033	979	24.50
15	A'	977	926	2.64
16	A'	942	893	6.73
17	A'	765	725	11.79
18	A'	557	528	4.50
19	A'	517	490	7.79
20	A'	446	423	15.88
21	A"	3130	2967	0.43
22	A"	1237	1173	3.69
23	A"	961	911	0.01
24	A"	901	854	0.39
25	A"	791	750	4.21
26	A"	739	700	39.43
27	A"	472	448	0.12
28	A"	376	357	1.03
29	A"	162	154	1.47
30	A"	104i	99i	10.88

Atom	x (Å)	y (Å)	z (Å)
N1	-1.160	-1.244	0.000
C2	-1.261	0.205	0.000
C3	0.000	1.064	0.000
C4	1.283	0.332	0.000
C5	1.279	-1.013	0.000
C6	0.009	-1.760	0.000
O7	-0.062	2.282	0.000
H8	-1.855	0.495	0.871
H9	2.190	0.924	0.000
H10	2.201	-1.583	0.000
H11	0.077	-2.846	0.000
H12	-1.855	0.495	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4525	2.5833	2.9068	2.4491	1.2773	3.6925	2.0650	3.9902	3.3780	2.0238	2.0650
C2	1.4525		1.5259	2.5467	2.8165	2.3394	2.3978	1.0931	3.5253	3.8967	3.3313	1.0931
C3	2.5833	1.5259		1.4769	2.4396	2.8244	1.2187	2.1267	2.1949	3.4432	3.9110	2.1267
C4	2.9068	2.5467	1.4769		1.3455	2.4495	2.3680	3.2600	1.0835	2.1244	3.3990	3.2600
C5	2.4491	2.8165	2.4396	1.3455		1.4731	3.5571	3.5847	2.1409	1.0846	2.1913	3.5847
C6	1.2773	2.3394	2.8244	2.4495	1.4731		4.0421	3.0519	3.4586	2.1997	1.0880	3.0519
O7	3.6925	2.3978	1.2187	2.3680	3.5571	4.0421		2.6768	2.6299	4.4787	5.1293	2.6768
H8	2.0650	1.0931	2.1267	3.2600	3.5847	3.0519	2.6768		4.1600	4.6397	3.9559	1.7415
H9	3.9902	3.5253	2.1949	1.0835	2.1409	3.4586	2.6299	4.1600		2.5070	4.3216	4.1600
H10	3.3780	3.8967	3.4432	2.1244	1.0846	2.1997	4.4787	4.6397	2.5070		2.4711	4.6397
H11	2.0238	3.3313	3.9110	3.3990	2.1913	1.0880	5.1293	3.9559	4.3216	2.4711		3.9559
H12	2.0650	1.0931	2.1267	3.2600	3.5847	3.0519	2.6768	1.7415	4.1600	4.6397	3.9559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.284	N1	C2	H8	107.593
N1	C2	H12	107.593	N1	C6	C5	125.716
N1	C6	H11	117.431	C2	N1	C6	117.823
C2	C3	C4	116.002	C2	C3	O7	121.369
C3	C2	H8	107.435	C3	C2	H12	107.435
C3	C4	C5	119.546	C3	C4	H9	117.192
C4	C3	O7	122.629	C4	C5	C6	120.629
C4	C5	H10	121.531	C5	C4	H9	123.262
C5	C6	H11	116.854	C6	C5	H10	117.840
H8	C2	H12	105.616

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

using model chemistry: MP2/TZVP

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(2H)-Pyridinone)

using model chemistry: MP2/TZVP

States and conformations

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