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	hartrees
Energy at 0K	-268.508408
Energy at 298.15K	-268.514942
HF Energy	-267.661333
Nuclear repulsion energy	220.945404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3145	0.62
2	A'	3325	3133	0.56
3	A'	3299	3108	0.95
4	A'	3195	3011	14.22
5	A'	3103	2924	24.82
6	A'	1666	1570	0.59
7	A'	1564	1474	4.56
8	A'	1560	1469	16.09
9	A'	1477	1392	1.45
10	A'	1447	1363	5.92
11	A'	1315	1239	1.35
12	A'	1294	1219	1.04
13	A'	1262	1190	28.03
14	A'	1127	1062	10.45
15	A'	1079	1017	24.07
16	A'	1039	979	2.13
17	A'	999	941	2.80
18	A'	892	840	21.16
19	A'	652	614	2.47
20	A'	321	302	0.82
21	A"	3183	2999	15.39
22	A"	1547	1457	6.30
23	A"	1092	1029	1.35
24	A"	778	733	2.19
25	A"	748	705	69.63
26	A"	684	645	0.01
27	A"	624	587	12.44
28	A"	579	546	0.33
29	A"	261	246	2.59
30	A"	120	113	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.687	-1.468	0.000
C2	-1.080	-0.159	0.000
C3	0.677	-1.459	0.000
C4	0.000	0.679	0.000
C5	1.146	-0.178	0.000
C6	-0.015	2.174	0.000
H7	-2.147	0.008	0.000
H8	1.150	-2.430	0.000
H9	2.185	0.123	0.000
H10	-1.041	2.552	0.000
H11	0.491	2.576	0.883
H12	0.491	2.576	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3662	1.3645	2.2539	2.2407	3.7029	2.0760	2.0738	3.2830	4.0353	4.3031	4.3031
C2	1.3662		2.1857	1.3668	2.2254	2.5643	1.0805	3.1824	3.2768	2.7116	3.2750	3.2750
C3	1.3645	2.1857		2.2428	1.3637	3.6983	3.1829	1.0797	2.1853	4.3637	4.1347	4.1347
C4	2.2539	1.3668	2.2428		1.4309	1.4949	2.2494	3.3147	2.2546	2.1429	2.1491	2.1491
C5	2.2407	2.2254	1.3637	1.4309		2.6229	3.2980	2.2515	1.0821	3.4979	2.9655	2.9655
C6	3.7029	2.5643	3.6983	1.4949	2.6229		3.0389	4.7488	3.0077	1.0932	1.0940	1.0940
H7	2.0760	1.0805	3.1829	2.2494	3.2980	3.0389		4.1006	4.3336	2.7741	3.7855	3.7855
H8	2.0738	3.1824	1.0797	3.3147	2.2515	4.7488	4.1006		2.7545	5.4424	5.1256	5.1256
H9	3.2830	3.2768	2.1853	2.2546	1.0821	3.0077	4.3336	2.7545		4.0381	3.1093	3.1093
H10	4.0353	2.7116	4.3637	2.1429	3.4979	1.0932	2.7741	5.4424	4.0381		1.7677	1.7677
H11	4.3031	3.2750	4.1347	2.1491	2.9655	1.0940	3.7855	5.1256	3.1093	1.7677		1.7656
H12	4.3031	3.2750	4.1347	2.1491	2.9655	1.0940	3.7855	5.1256	3.1093	1.7677	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.117	O1	C2	H7	115.613
O1	C3	C5	110.438	O1	C3	H8	115.600
C2	O1	C3	106.345	C2	C4	C5	105.372
C2	C4	C6	127.243	C3	C5	C4	106.728
C3	C5	H9	126.241	C4	C2	H7	133.270
C4	C5	H9	127.031	C4	C6	H10	110.828
C4	C6	H11	111.281	C4	C6	H12	111.281
C5	C3	H8	133.961	C5	C4	C6	127.385
H10	C6	H11	107.845	H10	C6	H12	107.845
H11	C6	H12	107.598

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

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

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=FULL/6-31G*

States and conformations

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