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	hartrees
Energy at 0K	-268.828592
Energy at 298.15K
HF Energy	-267.758995
Nuclear repulsion energy	221.454527

Atom	x (Å)	y (Å)	z (Å)
O1	-0.699	-1.458	0.000
C2	-1.075	-0.146	0.000
C3	0.660	-1.461	0.000
C4	0.000	0.678	0.000
C5	1.147	-0.199	0.000
C6	0.003	2.174	0.000
H7	-2.134	0.039	0.000
H8	1.127	-2.429	0.000
H9	2.185	0.086	0.000
H10	-1.015	2.564	0.000
H11	0.514	2.566	0.880
H12	0.514	2.566	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3640	1.3586	2.2469	2.2341	3.6986	2.0730	2.0683	3.2707	4.0342	4.2939	4.2939
C2	1.3640		2.1766	1.3546	2.2222	2.5582	1.0748	3.1715	3.2678	2.7113	3.2646	3.2646
C3	1.3586	2.1766		2.2384	1.3533	3.6939	3.1706	1.0745	2.1724	4.3598	4.1252	4.1252
C4	2.2469	1.3546	2.2384		1.4432	1.4961	2.2274	3.3046	2.2633	2.1421	2.1460	2.1460
C5	2.2341	2.2222	1.3533	1.4432		2.6339	3.2889	2.2301	1.0762	3.5078	2.9699	2.9699
C6	3.6986	2.5582	3.6939	1.4961	2.6339		3.0203	4.7379	3.0200	1.0895	1.0910	1.0910
H7	2.0730	1.0748	3.1706	2.2274	3.2889	3.0203		4.0892	4.3185	2.7623	3.7646	3.7646
H8	2.0683	3.1715	1.0745	3.3046	2.2301	4.7379	4.0892		2.7278	5.4329	5.1089	5.1089
H9	3.2707	3.2678	2.1724	2.2633	1.0762	3.0200	4.3185	2.7278		4.0468	3.1175	3.1175
H10	4.0342	2.7113	4.3598	2.1421	3.5078	1.0895	2.7623	5.4329	4.0468		1.7637	1.7637
H11	4.2939	3.2646	4.1252	2.1460	2.9699	1.0910	3.7646	5.1089	3.1175	1.7637		1.7605
H12	4.2939	3.2646	4.1252	2.1460	2.9699	1.0910	3.7646	5.1089	3.1175	1.7637	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.476	O1	C2	H7	115.916
O1	C3	C5	110.939	O1	C3	H8	115.950
C2	O1	C3	106.152	C2	C4	C5	105.133
C2	C4	C6	127.571	C3	C5	C4	106.299
C3	C5	H9	126.425	C4	C2	H7	132.607
C4	C5	H9	127.275	C4	C6	H10	110.903
C4	C6	H11	111.134	C4	C6	H12	111.134
C5	C3	H8	133.111	C5	C4	C6	127.296
H10	C6	H11	107.971	H10	C6	H12	107.971
H11	C6	H12	107.579

All results from a given calculation for C₅H₆O (3-Methylfuran)

using model chemistry: QCISD/cc-pVTZ

States and conformations

	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 (3-Methylfuran)

using model chemistry: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (3-Methylfuran)