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	hartrees
Energy at 0K	-46.966829
Energy at 298.15K	-46.973216
HF Energy	-46.457484
Nuclear repulsion energy	111.889140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3181	2.55
2	A'	3283	3172	3.55
3	A'	3238	3129	3.00
4	A'	3136	3031	37.67
5	A'	3033	2931	48.22
6	A'	1584	1531	0.57
7	A'	1527	1475	8.49
8	A'	1466	1417	7.86
9	A'	1462	1413	9.01
10	A'	1386	1339	5.67
11	A'	1257	1214	0.24
12	A'	1234	1192	0.99
13	A'	1157	1118	30.33
14	A'	1051	1015	5.89
15	A'	1024	989	5.23
16	A'	975	942	25.86
17	A'	963	931	1.34
18	A'	842	814	26.98
19	A'	623	602	2.87
20	A'	313	302	0.81
21	A"	3127	3022	43.01
22	A"	1504	1454	9.47
23	A"	1085	1048	1.53
24	A"	808	780	12.05
25	A"	715	691	127.00
26	A"	671	648	1.39
27	A"	587	568	0.15
28	A"	577	557	13.17
29	A"	250	242	3.20
30	A"	115	111	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.720	-1.499	0.000
C2	-1.127	-0.150	0.000
C3	0.683	-1.521	0.000
C4	0.000	0.705	0.000
C5	1.186	-0.200	0.000
C6	0.012	2.239	0.000
H7	-2.199	0.035	0.000
H8	1.156	-2.501	0.000
H9	2.235	0.097	0.000
H10	-1.018	2.646	0.000
H11	0.532	2.637	0.894
H12	0.532	2.637	-0.894

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4084	1.4029	2.3185	2.3065	3.8081	2.1304	2.1270	3.3578	4.1550	4.4125	4.4125
C2	1.4084		2.2701	1.4152	2.3137	2.6465	1.0878	3.2769	3.3710	2.7982	3.3649	3.3649
C3	1.4029	2.2701		2.3284	1.4137	3.8187	3.2747	1.0886	2.2415	4.5003	4.2553	4.2553
C4	2.3185	1.4152	2.3284		1.4919	1.5333	2.2991	3.4084	2.3163	2.1914	2.1940	2.1940
C5	2.3065	2.3137	1.4137	1.4919		2.7064	3.3932	2.3015	1.0898	3.5995	3.0451	3.0451
C6	3.8081	2.6465	3.8187	1.5333	2.7064		3.1217	4.8758	3.0873	1.1076	1.1086	1.1086
H7	2.1304	1.0878	3.2747	2.2991	3.3932	3.1217		4.2055	4.4344	2.8656	3.8773	3.8773
H8	2.1270	3.2769	1.0886	3.4084	2.3015	4.8758	4.2055		2.8126	5.5872	5.2523	5.2523
H9	3.3578	3.3710	2.2415	2.3163	1.0898	3.0873	4.4344	2.8126		4.1331	3.1860	3.1860
H10	4.1550	2.7982	4.5003	2.1914	3.5995	1.1076	2.8656	5.5872	4.1331		1.7901	1.7901
H11	4.4125	3.3649	4.2553	2.1940	3.0451	1.1086	3.8773	5.2523	3.1860	1.7901		1.7877
H12	4.4125	3.3649	4.2553	2.1940	3.0451	1.1086	3.8773	5.2523	3.1860	1.7901	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.399	O1	C2	H7	116.596
O1	C3	C5	109.953	O1	C3	H8	116.674
C2	O1	C3	107.710	C2	C4	C5	105.450
C2	C4	C6	127.639	C3	C5	C4	106.488
C3	C5	H9	126.626	C4	C2	H7	133.006
C4	C5	H9	126.887	C4	C6	H10	111.131
C4	C6	H11	111.277	C4	C6	H12	111.277
C5	C3	H8	133.373	C5	C4	C6	126.910
H10	C6	H11	107.754	H10	C6	H12	107.754
H11	C6	H12	107.468

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

using model chemistry: MP2/CEP-31G

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-31G

States and conformations

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