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	hartrees
Energy at 0K	-269.230817
Energy at 298.15K	-269.237234
HF Energy	-269.230817
Nuclear repulsion energy	218.862008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3189	2.33
2	A'	3207	3181	3.12
3	A'	3172	3147	4.28
4	A'	3037	3012	22.24
5	A'	2961	2937	39.59
6	A'	1593	1580	1.40
7	A'	1492	1480	13.99
8	A'	1490	1478	2.72
9	A'	1410	1399	0.22
10	A'	1369	1357	3.75
11	A'	1247	1237	3.13
12	A'	1240	1230	1.86
13	A'	1151	1142	15.15
14	A'	1059	1051	7.96
15	A'	1017	1009	23.91
16	A'	995	987	2.52
17	A'	953	945	1.79
18	A'	860	853	21.70
19	A'	623	618	2.27
20	A'	309	307	0.89
21	A"	3004	2979	26.63
22	A"	1477	1465	4.71
23	A"	1050	1041	2.52
24	A"	798	792	6.10
25	A"	730	724	45.79
26	A"	674	668	1.65
27	A"	605	601	3.30
28	A"	599	594	7.29
29	A"	257	255	1.98
30	A"	124	123	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.705	-1.475	0.000
C2	-1.088	-0.154	0.000
C3	0.666	-1.479	0.000
C4	0.000	0.687	0.000
C5	1.157	-0.198	0.000
C6	0.005	2.198	0.000
H7	-2.160	0.028	0.000
H8	1.138	-2.458	0.000
H9	2.205	0.099	0.000
H10	-1.021	2.601	0.000
H11	0.522	2.602	0.888
H12	0.522	2.602	-0.888

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3760	1.3707	2.2738	2.2583	3.7412	2.0919	2.0886	3.3083	4.0879	4.3487	4.3487
C2	1.3760		2.1982	1.3748	2.2459	2.5932	1.0875	3.2042	3.3026	2.7550	3.3121	3.3121
C3	1.3707	2.1982		2.2654	1.3721	3.7359	3.2024	1.0874	2.2042	4.4142	4.1781	4.1781
C4	2.2738	1.3748	2.2654		1.4565	1.5116	2.2588	3.3444	2.2817	2.1692	2.1741	2.1741
C5	2.2583	2.2459	1.3721	1.4565		2.6588	3.3254	2.2607	1.0887	3.5461	3.0046	3.0046
C6	3.7412	2.5932	3.7359	1.5116	2.6588		3.0658	4.7924	3.0409	1.1015	1.1036	1.1036
H7	2.0919	1.0875	3.2024	2.2588	3.3254	3.0658		4.1301	4.3658	2.8142	3.8220	3.8220
H8	2.0886	3.2042	1.0874	3.3444	2.2607	4.7924	4.1301		2.7712	5.5002	5.1739	5.1739
H9	3.3083	3.3026	2.2042	2.2817	1.0887	3.0409	4.3658	2.7712		4.0818	3.1436	3.1436
H10	4.0879	2.7550	4.4142	2.1692	3.5461	1.1015	2.8142	5.5002	4.0818		1.7796	1.7796
H11	4.3487	3.3121	4.1781	2.1741	3.0046	1.1036	3.8220	5.1739	3.1436	1.7796		1.7751
H12	4.3487	3.3121	4.1781	2.1741	3.0046	1.1036	3.8220	5.1739	3.1436	1.7796	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.504	O1	C2	H7	115.750
O1	C3	C5	110.844	O1	C3	H8	115.880
C2	O1	C3	106.320	C2	C4	C5	104.943
C2	C4	C6	127.845	C3	C5	C4	106.389
C3	C5	H9	126.821	C4	C2	H7	132.745
C4	C5	H9	126.790	C4	C6	H10	111.255
C4	C6	H11	111.524	C4	C6	H12	111.524
C5	C3	H8	133.276	C5	C4	C6	127.212
H10	C6	H11	107.620	H10	C6	H12	107.620
H11	C6	H12	107.076

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

using model chemistry: BLYP/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	-0.368
2	C	0.024
3	C	0.078
4	C	0.158
5	C	-0.176
6	C	-0.503
7	H	0.121
8	H	0.126
9	H	0.104
10	H	0.141
11	H	0.147
12	H	0.147

	x	y	z	Total
	0.427	0.780	0.000	0.889
CHELPG
AIM
ESP

	x	y	z
x	8.544	-0.200	0.000
y	-0.200	9.741	0.000
z	0.000	0.000	4.058

<r²>	146.181
(<r²>)^1/2	12.091

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

using model chemistry: BLYP/6-31G*

States and conformations

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