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	hartrees
Energy at 0K	-268.124849
Energy at 298.15K	-268.131273
HF Energy	-267.574166
Nuclear repulsion energy	215.407499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3195	1.49
2	A'	3304	3182	1.39
3	A'	3254	3134	2.77
4	A'	3125	3009	26.18
5	A'	3022	2910	38.90
6	A'	1589	1531	0.95
7	A'	1539	1482	9.10
8	A'	1471	1417	2.82
9	A'	1464	1410	14.42
10	A'	1379	1328	7.85
11	A'	1266	1219	0.14
12	A'	1242	1196	0.24
13	A'	1161	1118	31.18
14	A'	1052	1014	7.87
15	A'	1029	991	4.92
16	A'	978	942	24.90
17	A'	966	930	0.61
18	A'	850	819	30.39
19	A'	627	604	2.59
20	A'	320	308	0.90
21	A"	3112	2997	28.85
22	A"	1525	1469	9.33
23	A"	1097	1056	2.38
24	A"	804	774	6.03
25	A"	726	699	101.43
26	A"	667	642	9.59
27	A"	608	585	1.85
28	A"	587	565	21.88
29	A"	249	240	3.35
30	A"	119	115	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.725	-1.502	0.000
C2	-1.122	-0.133	0.000
C3	0.698	-1.505	0.000
C4	0.000	0.696	0.000
C5	1.169	-0.194	0.000
C6	0.015	2.220	0.000
H7	-2.192	0.039	0.000
H8	1.159	-2.486	0.000
H9	2.213	0.110	0.000
H10	-1.013	2.622	0.000
H11	0.535	2.611	0.893
H12	0.535	2.611	-0.893

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4255	1.4231	2.3147	2.3016	3.7954	2.1278	2.1258	3.3514	4.1344	4.3932	4.3932
C2	1.4255		2.2792	1.3947	2.2911	2.6135	1.0839	3.2771	3.3434	2.7573	3.3270	3.3270
C3	1.4231	2.2792		2.3095	1.3933	3.7878	3.2768	1.0837	2.2148	4.4682	4.2151	4.2151
C4	2.3147	1.3947	2.3095		1.4690	1.5243	2.2879	3.3867	2.2891	2.1762	2.1794	2.1794
C5	2.3016	2.2911	1.3933	1.4690		2.6756	3.3684	2.2921	1.0877	3.5623	3.0110	3.0110
C6	3.7954	2.6135	3.7878	1.5243	2.6756		3.1028	4.8434	3.0465	1.1040	1.1047	1.1047
H7	2.1278	1.0839	3.2768	2.2879	3.3684	3.1028		4.1961	4.4052	2.8391	3.8526	3.8526
H8	2.1258	3.2771	1.0837	3.3867	2.2921	4.8434	4.1961		2.8020	5.5509	5.2120	5.2120
H9	3.3514	3.3434	2.2148	2.2891	1.0877	3.0465	4.4052	2.8020		4.0884	3.1412	3.1412
H10	4.1344	2.7573	4.4682	2.1762	3.5623	1.1040	2.8391	5.5509	4.0884		1.7869	1.7869
H11	4.3932	3.3270	4.2151	2.1794	3.0110	1.1047	3.8526	5.2120	3.1412	1.7869		1.7870
H12	4.3932	3.3270	4.2151	2.1794	3.0110	1.1047	3.8526	5.2120	3.1412	1.7869	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.317	O1	C2	H7	115.301
O1	C3	C5	109.607	O1	C3	H8	115.320
C2	O1	C3	106.283	C2	C4	C5	106.238
C2	C4	C6	127.046	C3	C5	C4	107.554
C3	C5	H9	125.982	C4	C2	H7	134.382
C4	C5	H9	126.464	C4	C6	H10	110.771
C4	C6	H11	110.983	C4	C6	H12	110.983
C5	C3	H8	135.073	C5	C4	C6	126.715
H10	C6	H11	108.007	H10	C6	H12	108.007
H11	C6	H12	107.962

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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