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	hartrees
Energy at 0K	-268.818863
Energy at 298.15K
HF Energy	-267.759373
Nuclear repulsion energy	221.768274

Atom	x (Å)	y (Å)	z (Å)
O1	-0.695	-1.455	0.000
C2	-1.073	-0.150	0.000
C3	0.659	-1.460	0.000
C4	0.000	0.677	0.000
C5	1.146	-0.197	0.000
C6	-0.001	2.172	0.000
H7	-2.131	0.035	0.000
H8	1.129	-2.426	0.000
H9	2.183	0.087	0.000
H10	-1.019	2.560	0.000
H11	0.508	2.566	0.880
H12	0.508	2.566	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3589	1.3543	2.2421	2.2294	3.6930	2.0699	2.0659	3.2653	4.0278	4.2885	4.2885
C2	1.3589		2.1716	1.3543	2.2191	2.5573	1.0746	3.1665	3.2647	2.7100	3.2634	3.2634
C3	1.3543	2.1716		2.2356	1.3528	3.6913	3.1659	1.0742	2.1713	4.3556	4.1234	4.1234
C4	2.2421	1.3543	2.2356		1.4408	1.4956	2.2258	3.3013	2.2613	2.1412	2.1453	2.1453
C5	2.2294	2.2191	1.3528	1.4408		2.6324	3.2853	2.2286	1.0758	3.5052	2.9692	2.9692
C6	3.6930	2.5573	3.6913	1.4956	2.6324		3.0171	4.7348	3.0199	1.0890	1.0903	1.0903
H7	2.0699	1.0746	3.1659	2.2258	3.2853	3.0171		4.0847	4.3149	2.7585	3.7611	3.7611
H8	2.0659	3.1665	1.0742	3.3013	2.2286	4.7348	4.0847		2.7252	5.4284	5.1066	5.1066
H9	3.2653	3.2647	2.1713	2.2613	1.0758	3.0199	4.3149	2.7252		4.0458	3.1185	3.1185
H10	4.0278	2.7100	4.3556	2.1412	3.5052	1.0890	2.7585	5.4284	4.0458		1.7626	1.7626
H11	4.2885	3.2634	4.1234	2.1453	2.9692	1.0903	3.7611	5.1066	3.1185	1.7626		1.7596
H12	4.2885	3.2634	4.1234	2.1453	2.9692	1.0903	3.7611	5.1066	3.1185	1.7626	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.456	O1	C2	H7	116.067
O1	C3	C5	110.881	O1	C3	H8	116.101
C2	O1	C3	106.338	C2	C4	C5	105.062
C2	C4	C6	127.549	C3	C5	C4	106.263
C3	C5	H9	126.397	C4	C2	H7	132.477
C4	C5	H9	127.341	C4	C6	H10	110.898
C4	C6	H11	111.151	C4	C6	H12	111.151
C5	C3	H8	133.019	C5	C4	C6	127.389
H10	C6	H11	107.950	H10	C6	H12	107.950
H11	C6	H12	107.590

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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ

States and conformations

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