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	hartrees
Energy at 0K	-267.674919
Energy at 298.15K	-267.681928
HF Energy	-267.674919
Nuclear repulsion energy	222.954956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3456	3120	2.43
2	A'	3447	3111	3.36
3	A'	3413	3080	3.19
4	A'	3260	2943	29.93
5	A'	3183	2873	40.29
6	A'	1818	1641	1.81
7	A'	1702	1536	27.70
8	A'	1627	1468	4.22
9	A'	1558	1406	1.43
10	A'	1534	1384	3.18
11	A'	1388	1253	2.00
12	A'	1379	1245	5.96
13	A'	1311	1183	22.09
14	A'	1186	1070	9.18
15	A'	1148	1036	52.91
16	A'	1103	996	2.02
17	A'	1040	939	1.04
18	A'	960	867	30.17
19	A'	682	616	3.99
20	A'	341	307	1.04
21	A"	3239	2923	34.23
22	A"	1610	1453	4.59
23	A"	1165	1052	1.34
24	A"	1000	902	0.02
25	A"	914	825	40.75
26	A"	856	773	16.56
27	A"	682	616	0.82
28	A"	657	593	28.98
29	A"	288	260	2.54
30	A"	152	137	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.702	-1.435	0.000
C2	-1.069	-0.138	0.000
C3	0.639	-1.461	0.000
C4	0.000	0.670	0.000
C5	1.139	-0.220	0.000
C6	0.022	2.169	0.000
H7	-2.120	0.056	0.000
H8	1.094	-2.428	0.000
H9	2.175	0.052	0.000
H10	-0.985	2.572	0.000
H11	0.536	2.553	0.876
H12	0.536	2.553	-0.876

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3479	1.3411	2.2191	2.2062	3.6756	2.0576	2.0528	3.2390	4.0171	4.2665	4.2665
C2	1.3479		2.1604	1.3402	2.2098	2.5515	1.0690	3.1504	3.2500	2.7115	3.2532	3.2532
C3	1.3411	2.1604		2.2249	1.3385	3.6819	3.1486	1.0688	2.1566	4.3478	4.1098	4.1098
C4	2.2191	1.3402	2.2249		1.4456	1.4986	2.2077	3.2857	2.2615	2.1419	2.1446	2.1446
C5	2.2062	2.2098	1.3385	1.4456		2.6369	3.2713	2.2085	1.0712	3.5080	2.9698	2.9698
C6	3.6756	2.5515	3.6819	1.4986	2.6369		3.0088	4.7201	3.0197	1.0843	1.0860	1.0860
H7	2.0576	1.0690	3.1486	2.2077	3.2713	3.0088		4.0625	4.2958	2.7609	3.7494	3.7494
H8	2.0528	3.1504	1.0688	3.2857	2.2085	4.7201	4.0625		2.7051	5.4152	5.0880	5.0880
H9	3.2390	3.2500	2.1566	2.2615	1.0712	3.0197	4.2958	2.7051		4.0420	3.1162	3.1162
H10	4.0171	2.7115	4.3478	2.1419	3.5080	1.0843	2.7609	5.4152	4.0420		1.7548	1.7548
H11	4.2665	3.2532	4.1098	2.1446	2.9698	1.0860	3.7494	5.0880	3.1162	1.7548		1.7521
H12	4.2665	3.2532	4.1098	2.1446	2.9698	1.0860	3.7494	5.0880	3.1162	1.7548	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.288	O1	C2	H7	116.234
O1	C3	C5	110.841	O1	C3	H8	116.367
C2	O1	C3	106.916	C2	C4	C5	104.919
C2	C4	C6	127.912	C3	C5	C4	106.037
C3	C5	H9	126.656	C4	C2	H7	132.479
C4	C5	H9	127.307	C4	C6	H10	111.024
C4	C6	H11	111.140	C4	C6	H12	111.140
C5	C3	H8	132.792	C5	C4	C6	127.169
H10	C6	H11	107.913	H10	C6	H12	107.913
H11	C6	H12	107.552

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	-0.552
2	C	0.143
3	C	0.176
4	C	-0.069
5	C	-0.229
6	C	-0.337
7	H	0.162
8	H	0.165
9	H	0.157
10	H	0.124
11	H	0.130
12	H	0.130

	x	y	z	Total
	0.581	0.859	0.000	1.037
CHELPG
AIM
ESP

	x	y	z
x	7.887	0.144	0.000
y	0.144	8.826	0.000
z	0.000	0.000	3.999

<r²>	142.221
(<r²>)^1/2	11.926

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)