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	hartrees
Energy at 0K	-268.695000
Energy at 298.15K	-268.701511
HF Energy	-267.715106
Nuclear repulsion energy	221.036935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3139	0.83
2	A'	3301	3126	0.96
3	A'	3277	3104	1.16
4	A'	3172	3004	16.25
5	A'	3080	2917	28.27
6	A'	1643	1556	1.10
7	A'	1541	1460	4.55
8	A'	1535	1454	18.32
9	A'	1455	1378	4.04
10	A'	1422	1346	4.75
11	A'	1304	1235	1.75
12	A'	1274	1207	2.66
13	A'	1253	1186	25.26
14	A'	1118	1059	19.05
15	A'	1070	1014	19.53
16	A'	1025	971	3.07
17	A'	991	938	3.31
18	A'	894	846	20.14
19	A'	648	614	2.26
20	A'	316	299	0.88
21	A"	3158	2991	16.15
22	A"	1522	1441	8.84
23	A"	1069	1013	0.80
24	A"	767	727	0.35
25	A"	742	702	83.88
26	A"	676	640	0.01
27	A"	623	590	16.72
28	A"	569	539	1.23
29	A"	257	243	4.14
30	A"	117	111	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.694	-1.467	0.000
C2	-1.076	-0.163	0.000
C3	0.662	-1.460	0.000
C4	0.000	0.683	0.000
C5	1.150	-0.184	0.000
C6	-0.005	2.179	0.000
H7	-2.143	0.010	0.000
H8	1.134	-2.431	0.000
H9	2.190	0.113	0.000
H10	-1.026	2.566	0.000
H11	0.505	2.574	0.882
H12	0.505	2.574	-0.882

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3595	1.3552	2.2588	2.2464	3.7105	2.0693	2.0661	3.2885	4.0467	4.3064	4.3064
C2	1.3595		2.1685	1.3682	2.2263	2.5748	1.0807	3.1671	3.2780	2.7288	3.2812	3.2812
C3	1.3552	2.1685		2.2422	1.3664	3.6993	3.1662	1.0801	2.1935	4.3652	4.1322	4.1322
C4	2.2588	1.3682	2.2422		1.4398	1.4964	2.2460	3.3137	2.2630	2.1448	2.1473	2.1473
C5	2.2464	2.2263	1.3664	1.4398		2.6298	3.2987	2.2475	1.0817	3.5067	2.9665	2.9665
C6	3.7105	2.5748	3.6993	1.4964	2.6298		3.0455	4.7486	3.0143	1.0923	1.0930	1.0930
H7	2.0693	1.0807	3.1662	2.2460	3.2987	3.0455		4.0861	4.3344	2.7892	3.7899	3.7899
H8	2.0661	3.1671	1.0801	3.3137	2.2475	4.7486	4.0861		2.7550	5.4440	5.1211	5.1211
H9	3.2885	3.2780	2.1935	2.2630	1.0817	3.0143	4.3344	2.7550		4.0450	3.1104	3.1104
H10	4.0467	2.7288	4.3652	2.1448	3.5067	1.0923	2.7892	5.4440	4.0450		1.7672	1.7672
H11	4.3064	3.2812	4.1322	2.1473	2.9665	1.0930	3.7899	5.1211	3.1104	1.7672		1.7648
H12	4.3064	3.2812	4.1322	2.1473	2.9665	1.0930	3.7899	5.1211	3.1104	1.7672	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.803	O1	C2	H7	115.523
O1	C3	C5	111.257	O1	C3	H8	115.622
C2	O1	C3	106.033	C2	C4	C5	104.870
C2	C4	C6	127.953	C3	C5	C4	106.037
C3	C5	H9	126.885	C4	C2	H7	132.675
C4	C5	H9	127.079	C4	C6	H10	110.938
C4	C6	H11	111.096	C4	C6	H12	111.096
C5	C3	H8	133.120	C5	C4	C6	127.176
H10	C6	H11	107.942	H10	C6	H12	107.942
H11	C6	H12	107.677

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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