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	hartrees
Energy at 0K	-323.151743
Energy at 298.15K
HF Energy	-322.821017
Nuclear repulsion energy	271.175350

Atom	x (Å)	y (Å)	z (Å)
N1	-1.849	0.046	-0.000
C2	-1.225	-1.079	-0.000
C3	0.264	-1.262	0.000
C4	1.077	0.027	-0.000
C5	0.289	1.261	0.000
C6	-1.062	1.216	0.000
O7	2.303	0.010	-0.000
H8	-1.838	-1.981	-0.001
H9	0.560	-1.865	-0.868
H10	0.825	2.204	0.000
H11	-1.647	2.130	0.000
H12	0.559	-1.864	0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2857	2.4848	2.9262	2.4596	1.4101	4.1519	2.0264	3.1949	3.4364	2.0944	3.1942
C2	1.2857		1.5003	2.5541	2.7872	2.3000	3.6919	1.0909	2.1352	3.8701	3.2364	2.1350
C3	2.4848	1.5003		1.5243	2.5236	2.8101	2.4029	2.2218	1.0981	3.5108	3.8933	1.0982
C4	2.9262	2.5541	1.5243		1.4644	2.4471	1.2257	3.5401	2.1450	2.1910	3.4413	2.1449
C5	2.4596	2.7872	2.5236	1.4644		1.3518	2.3710	3.8779	3.2560	1.0841	2.1219	3.2551
C6	1.4101	2.3000	2.8101	2.4471	1.3518		3.5743	3.2894	3.5882	2.1302	1.0855	3.5872
O7	4.1519	3.6919	2.4029	1.2257	2.3710	3.5743		4.5947	2.7026	2.6452	4.4828	2.7031
H8	2.0264	1.0909	2.2218	3.5401	3.8779	3.2894	4.5947		2.5533	4.9603	4.1155	2.5536
H9	3.1949	2.1352	1.0981	2.1450	3.2560	3.5882	2.7026	2.5533		4.1687	4.6460	1.7386
H10	3.4364	3.8701	3.5108	2.1910	1.0841	2.1302	2.6452	4.9603	4.1687		2.4731	4.1678
H11	2.0944	3.2364	3.8933	3.4413	2.1219	1.0855	4.4828	4.1155	4.6460	2.4731		4.6448
H12	3.1942	2.1350	1.0982	2.1449	3.2551	3.5872	2.7031	2.5536	1.7386	4.1678	4.6448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.049	N1	C2	H8	116.770
N1	C6	C5	125.866	N1	C6	H11	113.477
C2	N1	C6	117.047	C2	C3	C4	115.224
C2	C3	H9	109.543	C2	C3	H12	109.531
C3	C2	H8	117.181	C3	C4	C5	115.195
C3	C4	O7	121.427	C4	C3	H9	108.674
C4	C3	H12	108.664	C4	C5	C6	120.618
C4	C5	H10	117.801	C5	C4	O7	123.378
C5	C6	H11	120.656	C6	C5	H10	121.582
H9	C3	H12	104.674

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H5NO (4(3H)-Pryidinone)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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