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	hartrees
Energy at 0K	-267.548717
Energy at 298.15K	-267.555758
HF Energy	-267.548717
Nuclear repulsion energy	221.475812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3170	0.37
2	A'	3500	3160	0.42
3	A'	3445	3110	3.29
4	A'	3267	2949	26.72
5	A'	3188	2878	36.63
6	A'	1806	1631	2.66
7	A'	1677	1514	20.99
8	A'	1654	1493	6.15
9	A'	1591	1437	3.30
10	A'	1526	1378	5.63
11	A'	1391	1256	0.48
12	A'	1368	1235	2.36
13	A'	1279	1155	18.25
14	A'	1165	1052	5.85
15	A'	1130	1020	6.59
16	A'	1102	995	46.22
17	A'	1053	951	1.77
18	A'	958	865	43.96
19	A'	689	622	4.56
20	A'	352	318	1.08
21	A"	3245	2930	30.70
22	A"	1643	1484	7.75
23	A"	1205	1088	4.50
24	A"	1054	952	0.24
25	A"	939	848	47.49
26	A"	885	799	30.34
27	A"	698	630	5.29
28	A"	652	589	40.55
29	A"	295	266	2.45
30	A"	140	126	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.719	-1.424	0.000
C2	-1.100	-0.106	0.000
C3	0.645	-1.489	0.000
C4	0.000	0.673	0.000
C5	1.137	-0.237	0.000
C6	0.055	2.167	0.000
H7	-2.142	0.103	0.000
H8	1.092	-2.454	0.000
H9	2.169	0.034	0.000
H10	-0.941	2.593	0.000
H11	0.576	2.539	0.875
H12	0.576	2.539	-0.875

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3716	1.3650	2.2166	2.2034	3.6731	2.0878	2.0832	3.2351	4.0234	4.2603	4.2603
C2	1.3716		2.2258	1.3476	2.2408	2.5492	1.0636	3.2114	3.2714	2.7042	3.2514	3.2514
C3	1.3650	2.2258		2.2561	1.3457	3.7032	3.2098	1.0631	2.1551	4.3795	4.1231	4.1231
C4	2.2166	1.3476	2.2561		1.4566	1.4949	2.2166	3.3116	2.2609	2.1385	2.1404	2.1404
C5	2.2034	2.2408	1.3457	1.4566		2.6364	3.2973	2.2170	1.0665	3.5114	2.9648	2.9648
C6	3.6731	2.5492	3.7032	1.4949	2.6364		3.0138	4.7353	3.0029	1.0829	1.0846	1.0846
H7	2.0878	1.0636	3.2098	2.2166	3.2973	3.0138		4.1229	4.3116	2.7646	3.7532	3.7532
H8	2.0832	3.2114	1.0631	3.3116	2.2170	4.7353	4.1229		2.7109	5.4409	5.0952	5.0952
H9	3.2351	3.2714	2.1551	2.2609	1.0665	3.0029	4.3116	2.7109		4.0272	3.0950	3.0950
H10	4.0234	2.7042	4.3795	2.1385	3.5114	1.0829	2.7646	5.4409	4.0272		1.7517	1.7517
H11	4.2603	3.2514	4.1231	2.1404	2.9648	1.0846	3.7532	5.0952	3.0950	1.7517		1.7503
H12	4.2603	3.2514	4.1231	2.1404	2.9648	1.0846	3.7532	5.0952	3.0950	1.7517	1.7503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.208	O1	C2	H7	117.484
O1	C3	C5	108.747	O1	C3	H8	117.634
C2	O1	C3	108.852	C2	C4	C5	106.021
C2	C4	C6	127.414	C3	C5	C4	107.171
C3	C5	H9	126.226	C4	C2	H7	133.308
C4	C5	H9	126.602	C4	C6	H10	111.106
C4	C6	H11	111.155	C4	C6	H12	111.155
C5	C3	H8	133.619	C5	C4	C6	126.565
H10	C6	H11	107.837	H10	C6	H12	107.837
H11	C6	H12	107.586

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

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.677
2	C	0.133
3	C	0.151
4	C	-0.105
5	C	-0.257
6	C	-0.452
7	H	0.235
8	H	0.236
9	H	0.222
10	H	0.167
11	H	0.173
12	H	0.173

	x	y	z	Total
	0.950	1.362	0.000	1.660
CHELPG
AIM
ESP

	x	y	z
x	7.773	0.171	0.000
y	0.171	8.615	0.000
z	0.000	0.000	3.654

<r²>	143.671
(<r²>)^1/2	11.986

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

using model chemistry: HF/6-31G

States and conformations

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