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	hartrees
Energy at 0K	-268.829566
Energy at 298.15K
HF Energy	-267.748529
Nuclear repulsion energy	220.651746

Atom	x (Å)	y (Å)	z (Å)
O1	-0.699	-1.465	0.000
C2	-1.080	-0.149	0.000
C3	0.667	-1.465	0.000
C4	0.000	0.680	0.000
C5	1.150	-0.194	0.000
C6	0.000	2.180	0.000
H7	-2.143	0.030	0.000
H8	1.134	-2.436	0.000
H9	2.189	0.098	0.000
H10	-1.022	2.567	0.000
H11	0.509	2.573	0.884
H12	0.509	2.573	-0.884

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3706	1.3663	2.2562	2.2441	3.7116	2.0786	2.0742	3.2841	4.0446	4.3073	4.3073
C2	1.3706		2.1875	1.3614	2.2305	2.5669	1.0777	3.1831	3.2785	2.7157	3.2738	3.2738
C3	1.3663	2.1875		2.2461	1.3599	3.7053	3.1830	1.0770	2.1814	4.3708	4.1370	4.1370
C4	2.2562	1.3614	2.2461		1.4440	1.5000	2.2393	3.3153	2.2651	2.1455	2.1509	2.1509
C5	2.2441	2.2305	1.3599	1.4440		2.6374	3.3004	2.2419	1.0793	3.5120	2.9746	2.9746
C6	3.7116	2.5669	3.7053	1.5000	2.6374		3.0354	4.7526	3.0212	1.0925	1.0935	1.0935
H7	2.0786	1.0777	3.1830	2.2393	3.3004	3.0354		4.1010	4.3326	2.7731	3.7795	3.7795
H8	2.0742	3.1831	1.0770	3.3153	2.2419	4.7526	4.1010		2.7441	5.4467	5.1245	5.1245
H9	3.2841	3.2785	2.1814	2.2651	1.0793	3.0212	4.3326	2.7441		4.0502	3.1196	3.1196
H10	4.0446	2.7157	4.3708	2.1455	3.5120	1.0925	2.7731	5.4467	4.0502		1.7681	1.7681
H11	4.3073	3.2738	4.1370	2.1509	2.9746	1.0935	3.7795	5.1245	3.1196	1.7681		1.7681
H12	4.3073	3.2738	4.1370	2.1509	2.9746	1.0935	3.7795	5.1245	3.1196	1.7681	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.351	O1	C2	H7	115.685
O1	C3	C5	110.810	O1	C3	H8	115.683
C2	O1	C3	106.124	C2	C4	C5	105.290
C2	C4	C6	127.487	C3	C5	C4	106.426
C3	C5	H9	126.458	C4	C2	H7	132.964
C4	C5	H9	127.116	C4	C6	H10	110.723
C4	C6	H11	111.092	C4	C6	H12	111.092
C5	C3	H8	133.507	C5	C4	C6	127.223
H10	C6	H11	107.957	H10	C6	H12	107.957
H11	C6	H12	107.883

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

using model chemistry: CCSD(T)=FULL/TZVP

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: CCSD(T)=FULL/TZVP

States and conformations

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