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	hartrees
Energy at 0K	-322.696781
Energy at 298.15K
HF Energy	-321.651422
Nuclear repulsion energy	273.875751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3490	128.00
2	A'	3265	3095	0.97
3	A'	3264	3094	5.52
4	A'	3246	3077	2.45
5	A'	3246	3077	2.10
6	A'	1718	1629	429.57
7	A'	1658	1572	15.60
8	A'	1629	1544	1.06
9	A'	1566	1484	117.02
10	A'	1442	1367	0.08
11	A'	1435	1361	0.01
12	A'	1277	1211	8.89
13	A'	1267	1201	0.00
14	A'	1214	1151	20.13
15	A'	1085	1028	2.23
16	A'	1028	975	7.60
17	A'	1000	948	56.46
18	A'	821	779	5.08
19	A'	624	592	1.45
20	A'	517	490	6.83
21	A'	453	430	4.18
22	A"	814	771	2.31
23	A"	746	707	0.00
24	A"	725	687	112.75
25	A"	676	641	0.00
26	A"	465	441	2.60
27	A"	426	404	25.89
28	A"	193	183	0.00
29	A"	105i	99i	15.15
30	A"	398i	377i	29.84

Atom	x (Å)	y (Å)
N1	-1.731	0.000
C2	-1.050	1.188
C3	0.306	1.224
C4	1.116	0.000
C5	0.306	-1.224
C6	-1.050	-1.188
O7	2.346	0.000
H8	-1.665	2.079
H9	0.823	2.173
H10	0.823	-2.173
H11	-1.665	-2.079
H12	-2.738	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3694	2.3766	2.8472	2.3766	1.3694	4.0773	2.0800	3.3539	3.3539	2.0800	1.0063
C2	1.3694		1.3562	2.4700	2.7666	2.3754	3.5975	1.0828	2.1165	3.8476	3.3240	2.0638
C3	2.3766	1.3562		1.4677	2.4479	2.7666	2.3791	2.1481	1.0811	3.4363	3.8461	3.2804
C4	2.8472	2.4700	1.4677		1.4677	2.4700	1.2301	3.4718	2.1928	2.1928	3.4718	3.8535
C5	2.3766	2.7666	2.4479	1.4677		1.3562	2.3791	3.8461	3.4363	1.0811	2.1481	3.2804
C6	1.3694	2.3754	2.7666	2.4700	1.3562		3.5975	3.3240	3.8476	2.1165	1.0828	2.0638
O7	4.0773	3.5975	2.3791	1.2301	2.3791	3.5975		4.5175	2.6536	2.6536	4.5175	5.0836
H8	2.0800	1.0828	2.1481	3.4718	3.8461	3.3240	4.5175		2.4898	4.9265	4.1578	2.3394
H9	3.3539	2.1165	1.0811	2.1928	3.4363	3.8476	2.6536	2.4898		4.3464	4.9265	4.1716
H10	3.3539	3.8476	3.4363	2.1928	1.0811	2.1165	2.6536	4.9265	4.3464		2.4898	4.1716
H11	2.0800	3.3240	3.8461	3.4718	2.1481	1.0828	4.5175	4.1578	4.9265	2.4898		2.3394
H12	1.0063	2.0638	3.2804	3.8535	3.2804	2.0638	5.0836	2.3394	4.1716	4.1716	2.3394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.381	N1	C2	H8	115.543
N1	C6	C5	121.381	N1	C6	H11	115.543
C2	N1	C6	120.301	C2	N1	H12	119.850
C2	C3	C4	121.964	C2	C3	H9	120.122
C3	C2	H8	123.076	C3	C4	C5	113.008
C3	C4	O7	123.496	C4	C3	H9	117.914
C4	C5	C6	121.964	C4	C5	H10	117.914
C5	C4	O7	123.496	C5	C6	H11	123.076
C6	N1	H12	119.850	C6	C5	H10	120.122

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)

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 (4(1H)-Pryidinone)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)