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	hartrees
Energy at 0K	-268.573278
Energy at 298.15K	-268.579760
HF Energy	-267.679458
Nuclear repulsion energy	220.824758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3160	0.28
2	A'	3351	3148	0.34
3	A'	3324	3122	1.20
4	A'	3217	3021	16.26
5	A'	3118	2928	32.23
6	A'	1653	1553	0.21
7	A'	1549	1455	3.11
8	A'	1546	1452	23.15
9	A'	1462	1374	1.73
10	A'	1439	1352	3.82
11	A'	1307	1228	1.65
12	A'	1288	1209	1.24
13	A'	1249	1173	26.90
14	A'	1114	1047	12.39
15	A'	1069	1004	29.45
16	A'	1033	970	0.78
17	A'	995	934	3.50
18	A'	887	833	19.79
19	A'	648	609	2.27
20	A'	320	300	0.76
21	A"	3204	3010	13.18
22	A"	1524	1431	6.81
23	A"	1077	1012	0.12
24	A"	789	741	0.65
25	A"	745	700	101.98
26	A"	679	638	0.16
27	A"	608	571	11.56
28	A"	547	514	1.17
29	A"	244	229	3.89
30	A"	113	106	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	-0.687	-1.469	0.000
C2	-1.082	-0.159	0.000
C3	0.679	-1.461	0.000
C4	0.000	0.680	0.000
C5	1.147	-0.177	0.000
C6	-0.016	2.176	0.000
H7	-2.145	0.008	0.000
H8	1.152	-2.427	0.000
H9	2.182	0.121	0.000
H10	-1.038	2.551	0.000
H11	0.488	2.573	0.880
H12	0.488	2.573	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3687	1.3661	2.2567	2.2430	3.7061	2.0758	2.0734	3.2801	4.0352	4.3005	4.3005
C2	1.3687		2.1908	1.3694	2.2287	2.5664	1.0758	3.1837	3.2762	2.7099	3.2715	3.2715
C3	1.3661	2.1908		2.2471	1.3670	3.7030	3.1837	1.0750	2.1823	4.3643	4.1340	4.1340
C4	2.2567	1.3694	2.2471		1.4316	1.4953	2.2476	3.3141	2.2527	2.1389	2.1436	2.1436
C5	2.2430	2.2287	1.3670	1.4316		2.6240	3.2965	2.2501	1.0776	3.4945	2.9617	2.9617
C6	3.7061	2.5664	3.7030	1.4953	2.6240		3.0380	4.7485	3.0089	1.0886	1.0893	1.0893
H7	2.0758	1.0758	3.1837	2.2476	3.2965	3.0380		4.0988	4.3284	2.7729	3.7792	3.7792
H8	2.0734	3.1837	1.0750	3.3141	2.2501	4.7485	4.0988		2.7482	5.4381	5.1202	5.1202
H9	3.2801	3.2762	2.1823	2.2527	1.0776	3.0089	4.3284	2.7482		4.0339	3.1080	3.1080
H10	4.0352	2.7099	4.3643	2.1389	3.4945	1.0886	2.7729	5.4381	4.0339		1.7615	1.7615
H11	4.3005	3.2715	4.1340	2.1436	2.9617	1.0893	3.7792	5.1202	3.1080	1.7615		1.7608
H12	4.3005	3.2715	4.1340	2.1436	2.9617	1.0893	3.7792	5.1202	3.1080	1.7615	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.012	O1	C2	H7	115.728
O1	C3	C5	110.308	O1	C3	H8	115.772
C2	O1	C3	106.465	C2	C4	C5	105.414
C2	C4	C6	127.189	C3	C5	C4	106.802
C3	C5	H9	126.027	C4	C2	H7	133.260
C4	C5	H9	127.171	C4	C6	H10	110.764
C4	C6	H11	111.095	C4	C6	H12	111.095
C5	C3	H8	133.920	C5	C4	C6	127.397
H10	C6	H11	107.952	H10	C6	H12	107.952
H11	C6	H12	107.844

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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