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	hartrees
Energy at 0K	-268.894207
Energy at 298.15K	-268.900942
HF Energy	-267.758809
Nuclear repulsion energy	222.340570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3163	0.22
2	A'	3320	3152	0.27
3	A'	3299	3132	0.60
4	A'	3170	3009	12.50
5	A'	3090	2934	26.62
6	A'	1648	1565	0.78
7	A'	1542	1464	10.72
8	A'	1525	1448	10.80
9	A'	1434	1361	5.27
10	A'	1419	1348	0.92
11	A'	1307	1241	2.10
12	A'	1284	1219	1.54
13	A'	1251	1187	23.37
14	A'	1118	1061	16.95
15	A'	1072	1018	15.49
16	A'	1021	970	4.72
17	A'	992	941	2.34
18	A'	894	848	20.24
19	A'	651	618	2.06
20	A'	317	301	0.75
21	A"	3155	2995	11.52
22	A"	1510	1434	6.50
23	A"	1076	1021	1.25
24	A"	870	826	2.28
25	A"	804	764	59.08
26	A"	741	703	7.27
27	A"	639	607	7.72
28	A"	635	603	12.40
29	A"	272	258	3.34
30	A"	143	135	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.458	0.000
C2	-1.071	-0.157	0.000
C3	0.661	-1.451	0.000
C4	0.000	0.677	0.000
C5	1.142	-0.182	0.000
C6	-0.005	2.162	0.000
H7	-2.127	0.021	0.000
H8	1.135	-2.411	0.000
H9	2.172	0.112	0.000
H10	-1.020	2.544	0.000
H11	0.502	2.553	0.877
H12	0.502	2.553	-0.877

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3558	1.3514	2.2447	2.2329	3.6850	2.0617	2.0589	3.2648	4.0161	4.2762	4.2762
C2	1.3558		2.1619	1.3579	2.2129	2.5528	1.0706	3.1536	3.2541	2.7017	3.2544	3.2544
C3	1.3514	2.1619		2.2287	1.3569	3.6740	3.1523	1.0704	2.1739	4.3344	4.1023	4.1023
C4	2.2447	1.3579	2.2287		1.4291	1.4848	2.2259	3.2902	2.2442	2.1273	2.1308	2.1308
C5	2.2329	2.2129	1.3569	1.4291		2.6096	3.2747	2.2286	1.0713	3.4794	2.9429	2.9429
C6	3.6850	2.5528	3.6740	1.4848	2.6096		3.0149	4.7129	2.9901	1.0851	1.0858	1.0858
H7	2.0617	1.0706	3.1523	2.2259	3.2747	3.0149		4.0682	4.2996	2.7553	3.7543	3.7543
H8	2.0589	3.1536	1.0704	3.2902	2.2286	4.7129	4.0682		2.7275	5.4033	5.0805	5.0805
H9	3.2648	3.2541	2.1739	2.2442	1.0713	2.9901	4.2996	2.7275		4.0131	3.0850	3.0850
H10	4.0161	2.7017	4.3344	2.1273	3.4794	1.0851	2.7553	5.4033	4.0131		1.7571	1.7571
H11	4.2762	3.2544	4.1023	2.1308	2.9429	1.0858	3.7543	5.0805	3.0850	1.7571		1.7539
H12	4.2762	3.2544	4.1023	2.1308	2.9429	1.0858	3.7543	5.0805	3.0850	1.7571	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.623	O1	C2	H7	115.869
O1	C3	C5	111.065	O1	C3	H8	115.966
C2	O1	C3	105.988	C2	C4	C5	105.095
C2	C4	C6	127.746	C3	C5	C4	106.229
C3	C5	H9	126.683	C4	C2	H7	132.508
C4	C5	H9	127.088	C4	C6	H10	110.785
C4	C6	H11	111.022	C4	C6	H12	111.022
C5	C3	H8	132.969	C5	C4	C6	127.159
H10	C6	H11	108.073	H10	C6	H12	108.073
H11	C6	H12	107.735

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

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