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	hartrees
Energy at 0K	-268.711004
Energy at 298.15K
HF Energy	-267.696479
Nuclear repulsion energy	223.072547

Atom	x (Å)	y (Å)	z (Å)
O1	1.032	-0.244	0.000
C2	0.000	0.640	0.000
C3	0.491	-1.488	0.000
C4	-1.183	-0.023	0.000
C5	-0.861	-1.425	0.000
C6	0.366	2.083	0.000
H7	1.194	-2.303	0.000
H8	-2.163	0.426	0.000
H9	-1.543	-2.259	0.000
H10	-0.537	2.693	0.000
H11	0.957	2.339	0.883
H12	0.957	2.339	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3593	1.3571	2.2268	2.2315	2.4206	2.0652	3.2648	3.2698	3.3300	2.7306	2.7306
C2	1.3593		2.1842	1.3562	2.2374	1.4887	3.1760	2.1734	3.2837	2.1218	2.1403	2.1403
C3	1.3571	2.1842		2.2252	1.3532	3.5735	1.0762	3.2721	2.1748	4.3056	3.9552	3.9552
C4	2.2268	1.3562	2.2252		1.4392	2.6142	3.2943	1.0773	2.2648	2.7909	3.3070	3.3070
C5	2.2315	2.2374	1.3532	1.4392		3.7165	2.2347	2.2630	1.0770	4.1305	4.2722	4.2722
C6	2.4206	1.4887	3.5735	2.6142	3.7165		4.4633	3.0236	4.7428	1.0901	1.0926	1.0926
H7	2.0652	3.1760	1.0762	3.2943	2.2347	4.4633		4.3262	2.7376	5.2872	4.7309	4.7309
H8	3.2648	2.1734	3.2721	1.0773	2.2630	3.0236	4.3262		2.7551	2.7893	3.7646	3.7646
H9	3.2698	3.2837	2.1748	2.2648	1.0770	4.7428	2.7376	2.7551		5.0523	5.3071	5.3071
H10	3.3300	2.1218	4.3056	2.7909	4.1305	1.0901	5.2872	2.7893	5.0523		1.7714	1.7714
H11	2.7306	2.1403	3.9552	3.3070	4.2722	1.0926	4.7309	3.7646	5.3071	1.7714		1.7654
H12	2.7306	2.1403	3.9552	3.3070	4.2722	1.0926	4.7309	3.7646	5.3071	1.7714	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.183	O1	C2	C6	116.333
O1	C3	C5	110.846	O1	C3	H7	115.667
C2	O1	C3	107.048	C2	C4	C5	106.299
C2	C4	H8	126.158	C2	C6	H10	109.770
C2	C6	H11	111.101	C2	C6	H12	111.101
C3	C5	C6	73.399	C3	C5	H9	126.622
C4	C2	C6	133.483	C4	C5	H9	127.754
C5	C3	H7	133.487	C5	C4	H8	127.542
H10	C6	H11	108.499	H10	C6	H12	108.499
H11	C6	H12	107.782

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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