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	hartrees
Energy at 0K	-268.626771
Energy at 298.15K
HF Energy	-267.698515
Nuclear repulsion energy	220.562466

Atom	x (Å)	y (Å)	z (Å)
O1	1.046	-0.247	0.000
C2	0.000	0.652	0.000
C3	0.494	-1.510	0.000
C4	-1.195	-0.020	0.000
C5	-0.872	-1.437	0.000
C6	0.371	2.103	0.000
H7	1.200	-2.337	0.000
H8	-2.185	0.434	0.000
H9	-1.563	-2.279	0.000
H10	-0.544	2.715	0.000
H11	0.966	2.358	0.894
H12	0.966	2.358	-0.894

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3795	1.3777	2.2530	2.2574	2.4457	2.0952	3.3025	3.3071	3.3625	2.7560	2.7560
C2	1.3795		2.2170	1.3711	2.2638	1.4984	3.2204	2.1958	3.3217	2.1341	2.1554	2.1554
C3	1.3777	2.2170		2.2523	1.3680	3.6150	1.0874	3.3102	2.1963	4.3505	3.9980	3.9980
C4	2.2530	1.3711	2.2523		1.4538	2.6387	3.3324	1.0892	2.2890	2.8116	3.3359	3.3359
C5	2.2574	2.2638	1.3680	1.4538		3.7527	2.2587	2.2865	1.0891	4.1655	4.3112	4.3112
C6	2.4457	1.4984	3.6150	2.6387	3.7527		4.5169	3.0528	4.7905	1.1012	1.1037	1.1037
H7	2.0952	3.2204	1.0874	3.3324	2.2587	4.5169		4.3748	2.7635	5.3447	4.7853	4.7853
H8	3.3025	2.1958	3.3102	1.0892	2.2865	3.0528	4.3748		2.7842	2.8095	3.7989	3.7989
H9	3.3071	3.3217	2.1963	2.2890	1.0891	4.7905	2.7635	2.7842		5.0973	5.3577	5.3577
H10	3.3625	2.1341	4.3505	2.8116	4.1655	1.1012	5.3447	2.8095	5.0973		1.7911	1.7911
H11	2.7560	2.1554	3.9980	3.3359	4.3112	1.1037	4.7853	3.7989	5.3577	1.7911		1.7878
H12	2.7560	2.1554	3.9980	3.3359	4.3112	1.1037	4.7853	3.7989	5.3577	1.7911	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.994	O1	C2	C6	116.325
O1	C3	C5	110.601	O1	C3	H7	115.903
C2	O1	C3	107.045	C2	C4	C5	106.487
C2	C4	H8	125.999	C2	C6	H10	109.408
C2	C6	H11	110.946	C2	C6	H12	110.946
C3	C5	C6	73.678	C3	C5	H9	126.351
C4	C2	C6	133.681	C4	C5	H9	127.777
C5	C3	H7	133.496	C5	C4	H8	127.514
H10	C6	H11	108.651	H10	C6	H12	108.651
H11	C6	H12	108.175

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

using model chemistry: QCISD/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/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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