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	hartrees
Energy at 0K	-268.672686
Energy at 298.15K
HF Energy	-267.749933
Nuclear repulsion energy	221.467371

Atom	x (Å)	y (Å)	z (Å)
O1	-0.698	-1.456	0.000
C2	-1.076	-0.147	0.000
C3	0.660	-1.462	0.000
C4	0.000	0.677	0.000
C5	1.145	-0.199	0.000
C6	0.004	2.174	0.000
H7	-2.136	0.036	0.000
H8	1.125	-2.431	0.000
H9	2.184	0.087	0.000
H10	-1.015	2.565	0.000
H11	0.514	2.566	0.883
H12	0.514	2.566	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3623	1.3581	2.2441	2.2316	3.6978	2.0721	2.0683	3.2697	4.0331	4.2928	4.2928
C2	1.3623		2.1774	1.3548	2.2219	2.5603	1.0760	3.1724	3.2685	2.7123	3.2662	3.2662
C3	1.3581	2.1774		2.2381	1.3532	3.6952	3.1719	1.0754	2.1735	4.3610	4.1265	4.1265
C4	2.2441	1.3548	2.2381		1.4418	1.4979	2.2300	3.3055	2.2625	2.1435	2.1481	2.1481
C5	2.2316	2.2219	1.3532	1.4418		2.6337	3.2900	2.2325	1.0775	3.5078	2.9707	2.9707
C6	3.6978	2.5603	3.6952	1.4979	2.6337		3.0253	4.7405	3.0184	1.0909	1.0920	1.0920
H7	2.0721	1.0760	3.1719	2.2300	3.2900	3.0253		4.0898	4.3207	2.7660	3.7688	3.7688
H8	2.0683	3.1724	1.0754	3.3055	2.2325	4.7405	4.0898		2.7320	5.4352	5.1118	5.1118
H9	3.2697	3.2685	2.1735	2.2625	1.0775	3.0184	4.3207	2.7320		4.0463	3.1169	3.1169
H10	4.0331	2.7123	4.3610	2.1435	3.5078	1.0909	2.7660	5.4352	4.0463		1.7653	1.7653
H11	4.2928	3.2662	4.1265	2.1481	2.9707	1.0920	3.7688	5.1118	3.1169	1.7653		1.7651
H12	4.2928	3.2662	4.1265	2.1481	2.9707	1.0920	3.7688	5.1118	3.1169	1.7653	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.356	O1	C2	H7	115.879
O1	C3	C5	110.783	O1	C3	H8	115.918
C2	O1	C3	106.336	C2	C4	C5	105.169
C2	C4	C6	127.591	C3	C5	C4	106.357
C3	C5	H9	126.437	C4	C2	H7	132.764
C4	C5	H9	127.207	C4	C6	H10	110.802
C4	C6	H11	111.104	C4	C6	H12	111.104
C5	C3	H8	133.299	C5	C4	C6	127.241
H10	C6	H11	107.927	H10	C6	H12	107.927
H11	C6	H12	107.835

All results from a given calculation for C₅H₆O (3-Methylfuran)

using model chemistry: CCD/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 C5H6O (3-Methylfuran)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for C₅H₆O (3-Methylfuran)