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	hartrees
Energy at 0K	-47.037202
Energy at 298.15K
HF Energy	-46.473804
Nuclear repulsion energy	112.654936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3176	1.56
2	A'	3240	3162	2.20
3	A'	3199	3122	4.00
4	A'	3074	3001	29.47
5	A'	2970	2898	44.31
6	A'	1574	1536	0.84
7	A'	1528	1491	7.21
8	A'	1465	1430	1.31
9	A'	1452	1417	14.00
10	A'	1369	1336	7.58
11	A'	1251	1221	0.04
12	A'	1232	1202	0.29
13	A'	1152	1124	29.33
14	A'	1047	1022	8.49
15	A'	1019	995	4.01
16	A'	974	951	25.53
17	A'	960	937	1.24
18	A'	847	827	29.37
19	A'	623	608	2.77
20	A'	318	310	0.83
21	A"	3063	2989	31.33
22	A"	1498	1462	8.26
23	A"	1066	1041	0.00
24	A"	666	650	49.27
25	A"	644	629	68.73
26	A"	572	558	0.18
27	A"	561	547	7.98
28	A"	243	237	3.95
29	A"	114	111	0.06
30	A"	234i	228i	3.44

Atom	x (Å)	y (Å)	z (Å)
O1	-0.725	-1.484	0.000
C2	-1.121	-0.135	0.000
C3	0.675	-1.513	0.000
C4	0.000	0.697	0.000
C5	1.173	-0.209	0.000
C6	0.028	2.221	0.000
H7	-2.187	0.059	0.000
H8	1.143	-2.489	0.000
H9	2.218	0.083	0.000
H10	-0.993	2.633	0.000
H11	0.548	2.612	0.889
H12	0.548	2.612	-0.889

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4059	1.4007	2.2991	2.2865	3.7811	2.1258	2.1216	3.3346	4.1259	4.3810	4.3810
C2	1.4059		2.2641	1.3968	2.2951	2.6217	1.0834	3.2665	3.3464	2.7712	3.3357	3.3357
C3	1.4007	2.2641		2.3114	1.3958	3.7900	3.2657	1.0826	2.2200	4.4692	4.2219	4.2219
C4	2.2991	1.3968	2.3114		1.4820	1.5240	2.2786	3.3856	2.3013	2.1755	2.1810	2.1810
C5	2.2865	2.2951	1.3958	1.4820		2.6863	3.3704	2.2806	1.0855	3.5731	3.0230	3.0230
C6	3.7811	2.6217	3.7900	1.5240	2.6863		3.0953	4.8408	3.0606	1.1009	1.1018	1.1018
H7	2.1258	1.0834	3.2657	2.2786	3.3704	3.0953		4.1935	4.4052	2.8374	3.8461	3.8461
H8	2.1216	3.2665	1.0826	3.3856	2.2806	4.8408	4.1935		2.7881	5.5500	5.2124	5.2124
H9	3.3346	3.3464	2.2200	2.3013	1.0855	3.0606	4.4052	2.7881		4.1003	3.1579	3.1579
H10	4.1259	2.7712	4.4692	2.1755	3.5731	1.1009	2.8374	5.5500	4.1003		1.7797	1.7797
H11	4.3810	3.3357	4.2219	2.1810	3.0230	1.1018	3.8461	5.2124	3.1579	1.7797		1.7775
H12	4.3810	3.3357	4.2219	2.1810	3.0230	1.1018	3.8461	5.2124	3.1579	1.7797	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.232	O1	C2	H7	116.697
O1	C3	C5	109.694	O1	C3	H8	116.792
C2	O1	C3	107.547	C2	C4	C5	105.696
C2	C4	C6	127.639	C3	C5	C4	106.831
C3	C5	H9	126.493	C4	C2	H7	133.071
C4	C5	H9	126.676	C4	C6	H10	110.921
C4	C6	H11	111.311	C4	C6	H12	111.311
C5	C3	H8	133.514	C5	C4	C6	126.665
H10	C6	H11	107.794	H10	C6	H12	107.794
H11	C6	H12	107.539

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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