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	hartrees
Energy at 0K	-268.872750
Energy at 298.15K	-268.866485
HF Energy	-267.660199
Nuclear repulsion energy	222.776394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3461	2.75
2	A'	3451	3451	3.44
3	A'	3415	3415	3.51
4	A'	3265	3265	29.73
5	A'	3186	3186	39.92
6	A'	1818	1818	1.82
7	A'	1702	1702	28.30
8	A'	1635	1635	4.28
9	A'	1560	1560	1.18
10	A'	1529	1529	2.73
11	A'	1383	1383	3.13
12	A'	1377	1377	5.55
13	A'	1303	1303	22.96
14	A'	1181	1181	10.34
15	A'	1144	1144	54.40
16	A'	1103	1103	1.63
17	A'	1039	1039	1.04
18	A'	961	961	29.37
19	A'	680	680	4.03
20	A'	336	336	1.07
21	A"	3244	3244	33.39
22	A"	1619	1619	4.62
23	A"	1165	1165	1.19
24	A"	983	983	0.13
25	A"	906	906	40.64
26	A"	848	848	14.62
27	A"	679	679	0.32
28	A"	658	658	28.27
29	A"	286	286	2.31
30	A"	156	156	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.701	-1.437	0.000
C2	-1.068	-0.141	0.000
C3	0.639	-1.462	0.000
C4	0.000	0.671	0.000
C5	1.142	-0.219	0.000
C6	0.018	2.173	0.000
H7	-2.123	0.046	0.000
H8	1.091	-2.433	0.000
H9	2.181	0.053	0.000
H10	-0.992	2.576	0.000
H11	0.532	2.561	0.878
H12	0.532	2.561	-0.878

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3466	1.3398	2.2217	2.2086	3.6803	2.0546	2.0499	3.2437	4.0234	4.2742	4.2742
C2	1.3466		2.1579	1.3418	2.2111	2.5558	1.0717	3.1484	3.2542	2.7183	3.2602	3.2602
C3	1.3398	2.1579		2.2268	1.3404	3.6871	3.1466	1.0715	2.1613	4.3546	4.1183	4.1183
C4	2.2217	1.3418	2.2268		1.4484	1.5013	2.2132	3.2908	2.2667	2.1473	2.1499	2.1499
C5	2.2086	2.2111	1.3404	1.4484		2.6431	3.2757	2.2145	1.0738	3.5167	2.9783	2.9783
C6	3.6803	2.5558	3.6871	1.5013	2.6431		3.0176	4.7293	3.0285	1.0871	1.0887	1.0887
H7	2.0546	1.0717	3.1466	2.2132	3.2757	3.0176		4.0588	4.3037	2.7715	3.7607	3.7607
H8	2.0499	3.1484	1.0715	3.2908	2.2145	4.7293	4.0588		2.7147	5.4249	5.1011	5.1011
H9	3.2437	3.2542	2.1613	2.2667	1.0738	3.0285	4.3037	2.7147		4.0534	3.1268	3.1268
H10	4.0234	2.7183	4.3546	2.1473	3.5167	1.0871	2.7715	5.4249	4.0534		1.7585	1.7585
H11	4.2742	3.2602	4.1183	2.1499	2.9783	1.0887	3.7607	5.1011	3.1268	1.7585		1.7553
H12	4.2742	3.2602	4.1183	2.1499	2.9783	1.0887	3.7607	5.1011	3.1268	1.7585	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.458	O1	C2	H7	115.868
O1	C3	C5	110.979	O1	C3	H8	116.007
C2	O1	C3	106.883	C2	C4	C5	104.770
C2	C4	C6	127.952	C3	C5	C4	105.910
C3	C5	H9	126.735	C4	C2	H7	132.673
C4	C5	H9	127.355	C4	C6	H10	111.102
C4	C6	H11	111.214	C4	C6	H12	111.214
C5	C3	H8	133.014	C5	C4	C6	127.278
H10	C6	H11	107.845	H10	C6	H12	107.845
H11	C6	H12	107.448

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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