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	hartrees
Energy at 0K	-268.665697
Energy at 298.15K
HF Energy	-267.696710
Nuclear repulsion energy	219.863862

Atom	x (Å)	y (Å)	z (Å)
O1	1.051	-0.247	0.000
C2	0.000	0.655	0.000
C3	0.498	-1.514	0.000
C4	-1.200	-0.023	0.000
C5	-0.876	-1.441	0.000
C6	0.371	2.109	0.000
H7	1.206	-2.341	0.000
H8	-2.192	0.432	0.000
H9	-1.567	-2.285	0.000
H10	-0.547	2.719	0.000
H11	0.966	2.365	0.896
H12	0.966	2.365	-0.896

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3851	1.3827	2.2627	2.2670	2.4519	2.1001	3.3139	3.3181	3.3695	2.7628	2.7628
C2	1.3851		2.2251	1.3784	2.2713	1.5005	3.2299	2.2037	3.3314	2.1356	2.1590	2.1590
C3	1.3827	2.2251		2.2597	1.3754	3.6248	1.0894	3.3198	2.2040	4.3601	4.0088	4.0088
C4	2.2627	1.3784	2.2597		1.4546	2.6483	3.3416	1.0912	2.2917	2.8186	3.3465	3.3465
C5	2.2670	2.2713	1.3754	1.4546		3.7622	2.2684	2.2890	1.0911	4.1729	4.3223	4.3223
C6	2.4519	1.5005	3.6248	2.6483	3.7622		4.5277	3.0634	4.8023	1.1030	1.1054	1.1054
H7	2.1001	3.2299	1.0894	3.3416	2.2684	4.5277		4.3863	2.7738	5.3557	4.7971	4.7971
H8	3.3139	2.2037	3.3198	1.0912	2.2890	3.0634	4.3863		2.7877	2.8175	3.8102	3.8102
H9	3.3181	3.3314	2.2040	2.2917	1.0911	4.8023	2.7738	2.7877		5.1070	5.3708	5.3708
H10	3.3695	2.1356	4.3601	2.8186	4.1729	1.1030	5.3557	2.8175	5.1070		1.7940	1.7940
H11	2.7628	2.1590	4.0088	3.3465	4.3223	1.1054	4.7971	3.8102	5.3708	1.7940		1.7911
H12	2.7628	2.1590	4.0088	3.3465	4.3223	1.1054	4.7971	3.8102	5.3708	1.7940	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.929	O1	C2	C6	116.295
O1	C3	C5	110.562	O1	C3	H7	115.818
C2	O1	C3	107.013	C2	C4	C5	106.561
C2	C4	H8	125.935	C2	C6	H10	109.277
C2	C6	H11	110.985	C2	C6	H12	110.985
C3	C5	C6	73.688	C3	C5	H9	126.268
C4	C2	C6	133.776	C4	C5	H9	127.797
C5	C3	H7	133.621	C5	C4	H8	127.504
H10	C6	H11	108.652	H10	C6	H12	108.652
H11	C6	H12	108.226

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

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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