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	hartrees
Energy at 0K	-268.676496
Energy at 298.15K
HF Energy	-267.754464
Nuclear repulsion energy	222.871665

Atom	x (Å)	y (Å)	z (Å)
O1	1.036	-0.245	0.000
C2	0.000	0.643	0.000
C3	0.491	-1.494	0.000
C4	-1.181	-0.022	0.000
C5	-0.859	-1.425	0.000
C6	0.362	2.086	0.000
H7	1.190	-2.311	0.000
H8	-2.161	0.424	0.000
H9	-1.543	-2.257	0.000
H10	-0.546	2.690	0.000
H11	0.948	2.343	0.884
H12	0.948	2.343	-0.884

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3646	1.3617	2.2280	2.2320	2.4274	2.0711	3.2661	3.2700	3.3341	2.7367	2.7367
C2	1.3646		2.1922	1.3555	2.2391	1.4881	3.1844	2.1720	3.2844	2.1183	2.1381	2.1381
C3	1.3617	2.1922		2.2272	1.3521	3.5823	1.0753	3.2728	2.1722	4.3098	3.9636	3.9636
C4	2.2280	1.3555	2.2272		1.4389	2.6128	3.2952	1.0769	2.2634	2.7855	3.3032	3.3032
C5	2.2320	2.2391	1.3521	1.4389		3.7174	2.2325	2.2613	1.0766	4.1265	4.2715	4.2715
C6	2.4274	1.4881	3.5823	2.6128	3.7174		4.4746	3.0211	4.7422	1.0896	1.0918	1.0918
H7	2.0711	3.1844	1.0753	3.2952	2.2325	4.4746		4.3254	2.7330	5.2932	4.7432	4.7432
H8	3.2661	2.1720	3.2728	1.0769	2.2613	3.0211	4.3254		2.7512	2.7824	3.7593	3.7593
H9	3.2700	3.2844	2.1722	2.2634	1.0766	4.7422	2.7330	2.7512		5.0458	5.3050	5.3050
H10	3.3341	2.1183	4.3098	2.7855	4.1265	1.0896	5.2932	2.7824	5.0458		1.7705	1.7705
H11	2.7367	2.1381	3.9636	3.3032	4.2715	1.0918	4.7432	3.7593	5.3050	1.7705		1.7685
H12	2.7367	2.1381	3.9636	3.3032	4.2715	1.0918	4.7432	3.7593	5.3050	1.7705	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.987	O1	C2	C6	116.553
O1	C3	C5	110.661	O1	C3	H7	115.895
C2	O1	C3	107.045	C2	C4	C5	106.470
C2	C4	H8	126.109	C2	C6	H10	109.552
C2	C6	H11	111.011	C2	C6	H12	111.011
C3	C5	C6	73.741	C3	C5	H9	126.492
C4	C2	C6	133.460	C4	C5	H9	127.671
C5	C3	H7	133.443	C5	C4	H8	127.421
H10	C6	H11	108.509	H10	C6	H12	108.509
H11	C6	H12	108.174

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

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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