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	hartrees
Energy at 0K	-268.605793
Energy at 298.15K
HF Energy	-267.698107
Nuclear repulsion energy	220.894492

Atom	x (Å)	y (Å)	z (Å)
O1	1.046	-0.241	0.000
C2	0.000	0.653	0.000
C3	0.507	-1.503	0.000
C4	-1.196	-0.036	0.000
C5	-0.868	-1.435	0.000
C6	0.359	2.101	0.000
H7	1.220	-2.322	0.000
H8	-2.186	0.415	0.000
H9	-1.550	-2.282	0.000
H10	-0.560	2.701	0.000
H11	0.949	2.364	0.892
H12	0.949	2.364	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3759	1.3720	2.2514	2.2560	2.4398	2.0889	3.2979	3.3024	3.3516	2.7545	2.7545
C2	1.3759		2.2150	1.3806	2.2617	1.4911	3.2160	2.1994	3.3196	2.1229	2.1495	2.1495
C3	1.3720	2.2150		2.2483	1.3773	3.6062	1.0859	3.3065	2.2002	4.3372	3.9923	3.9923
C4	2.2514	1.3806	2.2483		1.4373	2.6426	3.3266	1.0876	2.2741	2.8096	3.3396	3.3396
C5	2.2560	2.2617	1.3773	1.4373		3.7426	2.2686	2.2713	1.0874	4.1474	4.3042	4.3042
C6	2.4398	1.4911	3.6062	2.6426	3.7426		4.5057	3.0534	4.7805	1.0984	1.1007	1.1007
H7	2.0889	3.2160	1.0859	3.3266	2.2686	4.5057		4.3695	2.7701	5.3294	4.7778	4.7778
H8	3.2979	2.1994	3.3065	1.0876	2.2713	3.0534	4.3695		2.7706	2.8057	3.7978	3.7978
H9	3.3024	3.3196	2.2002	2.2741	1.0874	4.7805	2.7701	2.7706		5.0804	5.3499	5.3499
H10	3.3516	2.1229	4.3372	2.8096	4.1474	1.0984	5.3294	2.8057	5.0804		1.7849	1.7849
H11	2.7545	2.1495	3.9923	3.3396	4.3042	1.1007	4.7778	3.7978	5.3499	1.7849		1.7833
H12	2.7545	2.1495	3.9923	3.3396	4.3042	1.1007	4.7778	3.7978	5.3499	1.7849	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.529	O1	C2	C6	116.582
O1	C3	C5	110.284	O1	C3	H7	115.910
C2	O1	C3	107.430	C2	C4	C5	106.743
C2	C4	H8	125.607	C2	C6	H10	109.194
C2	C6	H11	111.167	C2	C6	H12	111.167
C3	C5	C6	73.669	C3	C5	H9	126.022
C4	C2	C6	133.889	C4	C5	H9	127.964
C5	C3	H7	133.806	C5	C4	H8	127.650
H10	C6	H11	108.518	H10	C6	H12	108.518
H11	C6	H12	108.201

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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