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	hartrees
Energy at 0K	-264.678522
Energy at 298.15K	-264.684866
HF Energy	-264.328768
Nuclear repulsion energy	216.508720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3183	5.15
2	A'	3559	3164	9.32
3	A'	3552	3158	8.78
4	A'	3548	3154	0.97
5	A'	3365	2991	4.26
6	A'	1755	1560	1.29
7	A'	1723	1531	1.22
8	A'	1647	1464	10.57
9	A'	1614	1434	3.35
10	A'	1500	1333	18.46
11	A'	1390	1236	10.13
12	A'	1380	1226	1.54
13	A'	1308	1163	6.64
14	A'	1169	1039	0.58
15	A'	1122	997	6.85
16	A'	1110	987	3.94
17	A'	1038	923	0.12
18	A'	924	822	7.13
19	A'	672	597	1.88
20	A'	326	290	0.35
21	A"	3531	3139	1.85
22	A"	1721	1530	1.62
23	A"	1183	1051	1.74
24	A"	926	823	0.01
25	A"	833	741	16.87
26	A"	791	703	4.05
27	A"	651	579	0.71
28	A"	616	548	1.33
29	A"	272	242	0.87
30	A"	96	86	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.714	-1.509	0.000
C2	-1.096	-0.158	0.000
C3	0.689	-1.481	0.000
C4	0.000	0.691	0.000
C5	1.169	-0.186	0.000
C6	-0.010	2.223	0.000
H7	-2.177	0.034	0.000
H8	1.187	-2.460	0.000
H9	2.221	0.119	0.000
H10	-1.046	2.604	0.000
H11	0.505	2.623	0.892
H12	0.505	2.623	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4036	1.4036	2.3125	2.3014	3.7979	2.1261	2.1255	3.3559	4.1263	4.3999	4.3999
C2	1.4036		2.2219	1.3861	2.2652	2.6173	1.0980	3.2417	3.3279	2.7627	3.3313	3.3313
C3	1.4036	2.2219		2.2785	1.3811	3.7696	3.2420	1.0980	2.2148	4.4383	4.2045	4.2045
C4	2.3125	1.3861	2.2785		1.4613	1.5325	2.2738	3.3666	2.2929	2.1805	2.1881	2.1881
C5	2.3014	2.2652	1.3811	1.4613		2.6821	3.3533	2.2738	1.0948	3.5622	3.0217	3.0217
C6	3.7979	2.6173	3.7696	1.5325	2.6821		3.0805	4.8334	3.0660	1.1037	1.1053	1.1053
H7	2.1261	1.0980	3.2420	2.2738	3.3533	3.0805		4.1874	4.3983	2.8081	3.8336	3.8336
H8	2.1255	3.2417	1.0980	3.3666	2.2738	4.8334	4.1874		2.7784	5.5341	5.2059	5.2059
H9	3.3559	3.3279	2.2148	2.2929	1.0948	3.0660	4.3983	2.7784		4.1039	3.1640	3.1640
H10	4.1263	2.7627	4.4383	2.1805	3.5622	1.1037	2.8081	5.5341	4.1039		1.7893	1.7893
H11	4.3999	3.3313	4.2045	2.1881	3.0217	1.1053	3.8336	5.2059	3.1640	1.7893		1.7848
H12	4.3999	3.3313	4.2045	2.1881	3.0217	1.1053	3.8336	5.2059	3.1640	1.7893	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.975	O1	C2	H7	115.860
O1	C3	C5	111.466	O1	C3	H8	115.818
C2	O1	C3	104.651	C2	C4	C5	105.377
C2	C4	C6	127.398	C3	C5	C4	106.532
C3	C5	H9	126.518	C4	C2	H7	132.165
C4	C5	H9	126.950	C4	C6	H10	110.553
C4	C6	H11	111.058	C4	C6	H12	111.058
C5	C3	H8	132.716	C5	C4	C6	127.225
H10	C6	H11	108.188	H10	C6	H12	108.188
H11	C6	H12	107.673

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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