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	hartrees
Energy at 0K	-266.781178
Energy at 298.15K
HF Energy	-266.172097
Nuclear repulsion energy	218.400573

Atom	x (Å)	y (Å)	z (Å)
O1	1.073	-0.264	0.000
C2	0.000	0.667	0.000
C3	0.473	-1.551	0.000
C4	-1.191	-0.001	0.000
C5	-0.887	-1.436	0.000
C6	0.377	2.125	0.000
H7	1.158	-2.386	0.000
H8	-2.177	0.446	0.000
H9	-1.603	-2.247	0.000
H10	-0.535	2.736	0.000
H11	0.971	2.372	0.891
H12	0.971	2.372	-0.891

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4209	1.4208	2.2795	2.2839	2.4879	2.1242	3.3269	3.3314	3.4035	2.7843	2.7843
C2	1.4209		2.2687	1.3662	2.2829	1.5053	3.2657	2.1883	3.3266	2.1363	2.1547	2.1547
C3	1.4208	2.2687		2.2740	1.3644	3.6775	1.0797	3.3184	2.1897	4.4040	4.0542	4.0542
C4	2.2795	1.3662	2.2740		1.4666	2.6420	3.3472	1.0827	2.2832	2.8145	3.3321	3.3321
C5	2.2839	2.2829	1.3644	1.4666		3.7785	2.2544	2.2820	1.0823	4.1865	4.3299	4.3299
C6	2.4879	1.5053	3.6775	2.6420	3.7785		4.5781	3.0564	4.7996	1.0980	1.0994	1.0994
H7	2.1242	3.2657	1.0797	3.3472	2.2544	4.5781		4.3752	2.7645	5.3944	4.8447	4.8447
H8	3.3269	2.1883	3.3184	1.0827	2.2820	3.0564	4.3752		2.7537	2.8172	3.7966	3.7966
H9	3.3314	3.3266	2.1897	2.2832	1.0823	4.7996	2.7645	2.7537		5.0959	5.3628	5.3628
H10	3.4035	2.1363	4.4040	2.8145	4.1865	1.0980	5.3944	2.8172	5.0959		1.7877	1.7877
H11	2.7843	2.1547	4.0542	3.3321	4.3299	1.0994	4.8447	3.7966	5.3628	1.7877		1.7829
H12	2.7843	2.1547	4.0542	3.3321	4.3299	1.0994	4.8447	3.7966	5.3628	1.7877	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.735	O1	C2	C6	116.445
O1	C3	C5	110.151	O1	C3	H7	115.637
C2	O1	C3	105.949	C2	C4	C5	107.338
C2	C4	H8	126.267	C2	C6	H10	109.295
C2	C6	H11	110.673	C2	C6	H12	110.673
C3	C5	C6	75.308	C3	C5	H9	126.617
C4	C2	C6	133.821	C4	C5	H9	126.556
C5	C3	H7	134.211	C5	C4	H8	126.394
H10	C6	H11	108.896	H10	C6	H12	108.896
H11	C6	H12	108.366

All results from a given calculation for C₅H₆O (2-methylfuran)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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 (2-methylfuran)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₅H₆O (2-methylfuran)