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	hartrees
Energy at 0K	-46.970819
Energy at 298.15K
HF Energy	-46.463146
Nuclear repulsion energy	112.572679

Atom	x (Å)	y (Å)	z (Å)
O1	1.083	-0.263	0.000
C2	0.000	0.684	0.000
C3	0.499	-1.568	0.000
C4	-1.228	-0.019	0.000
C5	-0.909	-1.463	0.000
C6	0.390	2.158	0.000
H7	1.211	-2.395	0.000
H8	-2.221	0.438	0.000
H9	-1.616	-2.297	0.000
H10	-0.530	2.777	0.000
H11	0.989	2.413	0.899
H12	0.989	2.413	-0.899

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4378	1.4303	2.3238	2.3252	2.5179	2.1359	3.3772	3.3792	3.4411	2.8239	2.8239
C2	1.4378		2.3068	1.4149	2.3308	1.5255	3.3077	2.2346	3.3901	2.1598	2.1857	2.1857
C3	1.4303	2.3068		2.3210	1.4122	3.7284	1.0902	3.3804	2.2369	4.4661	4.1108	4.1108
C4	2.3238	1.4149	2.3210		1.4790	2.7128	3.4050	1.0928	2.3108	2.8821	3.4115	3.4115
C5	2.3252	2.3308	1.4122	1.4790		3.8470	2.3154	2.3098	1.0932	4.2571	4.4080	4.4080
C6	2.5179	1.5255	3.7284	2.7128	3.8470		4.6262	3.1271	4.8858	1.1089	1.1101	1.1101
H7	2.1359	3.3077	1.0902	3.4050	2.3154	4.6262		4.4499	2.8281	5.4571	4.8957	4.8957
H8	3.3772	2.2346	3.3804	1.0928	2.3098	3.1271	4.4499		2.8010	2.8868	3.8749	3.8749
H9	3.3792	3.3901	2.2369	2.3108	1.0932	4.8858	2.8281	2.8010		5.1891	5.4565	5.4565
H10	3.4411	2.1598	4.4661	2.8821	4.2571	1.1089	5.4571	2.8868	5.1891		1.8026	1.8026
H11	2.8239	2.1857	4.1108	3.4115	4.4080	1.1101	4.8957	3.8749	5.4565	1.8026		1.7986
H12	2.8239	2.1857	4.1108	3.4115	4.4080	1.1101	4.8957	3.8749	5.4565	1.8026	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.094	O1	C2	C6	116.325
O1	C3	C5	109.772	O1	C3	H7	115.207
C2	O1	C3	107.085	C2	C4	C5	107.280
C2	C4	H8	125.538	C2	C6	H10	109.117
C2	C6	H11	111.075	C2	C6	H12	111.075
C3	C5	C6	74.557	C3	C5	H9	125.988
C4	C2	C6	134.581	C4	C5	H9	127.243
C5	C3	H7	135.022	C5	C4	H8	127.182
H10	C6	H11	108.647	H10	C6	H12	108.647
H11	C6	H12	108.214

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

using model chemistry: MP2/CEP-31G

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: MP2/CEP-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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