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	hartrees
Energy at 0K	-265.704173
Energy at 298.15K	-265.710513
HF Energy	-265.704173
Nuclear repulsion energy	218.186555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3154	9.60
2	A'	3550	3135	23.80
3	A'	3537	3123	20.81
4	A'	3532	3120	0.00
5	A'	3349	2958	1.72
6	A'	1789	1579	4.23
7	A'	1689	1491	4.93
8	A'	1666	1471	5.57
9	A'	1581	1397	0.04
10	A'	1523	1345	11.96
11	A'	1378	1217	2.24
12	A'	1366	1207	4.22
13	A'	1291	1140	4.15
14	A'	1161	1025	0.69
15	A'	1115	985	6.94
16	A'	1099	970	7.54
17	A'	1043	921	0.69
18	A'	921	814	8.96
19	A'	676	597	1.63
20	A'	327	289	0.77
21	A"	3504	3094	0.19
22	A"	1680	1484	4.48
23	A"	1159	1024	5.02
24	A"	929	821	0.19
25	A"	827	731	26.26
26	A"	783	691	4.69
27	A"	653	577	1.79
28	A"	616	544	1.66
29	A"	274	242	1.47
30	A"	99	87	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.716	-1.494	0.000
C2	-1.092	-0.147	0.000
C3	0.682	-1.471	0.000
C4	0.000	0.684	0.000
C5	1.154	-0.189	0.000
C6	0.005	2.200	0.000
H7	-2.167	0.050	0.000
H8	1.175	-2.447	0.000
H9	2.200	0.119	0.000
H10	-1.021	2.589	0.000
H11	0.523	2.591	0.888
H12	0.523	2.591	-0.888

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3992	1.3982	2.2929	2.2813	3.7642	2.1189	2.1178	3.3333	4.0949	4.3608	4.3608
C2	1.3992		2.2135	1.3716	2.2467	2.5902	1.0933	3.2298	3.3028	2.7365	3.3003	3.3003
C3	1.3982	2.2135		2.2599	1.3665	3.7328	3.2295	1.0937	2.1990	4.4027	4.1609	4.1609
C4	2.2929	1.3716	2.2599		1.4471	1.5163	2.2582	3.3440	2.2714	2.1618	2.1681	2.1681
C5	2.2813	2.2467	1.3665	1.4471		2.6510	3.3304	2.2582	1.0903	3.5285	2.9857	2.9857
C6	3.7642	2.5902	3.7328	1.5163	2.6510		3.0567	4.7920	3.0245	1.0975	1.1002	1.1002
H7	2.1189	1.0933	3.2295	2.2582	3.3304	3.0567		4.1721	4.3682	2.7861	3.8063	3.8063
H8	2.1178	3.2298	1.0937	3.3440	2.2582	4.7920	4.1721		2.7636	5.4942	5.1570	5.1570
H9	3.3333	3.3028	2.1990	2.2714	1.0903	3.0245	4.3682	2.7636		4.0592	3.1159	3.1159
H10	4.0949	2.7365	4.4027	2.1618	3.5285	1.0975	2.7861	5.4942	4.0592		1.7818	1.7818
H11	4.3608	3.3003	4.1609	2.1681	2.9857	1.1002	3.8063	5.1570	3.1159	1.7818		1.7763
H12	4.3608	3.3003	4.1609	2.1681	2.9857	1.1002	3.8063	5.1570	3.1159	1.7818	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.683	O1	C2	H7	115.906
O1	C3	C5	111.203	O1	C3	H8	115.861
C2	O1	C3	104.605	C2	C4	C5	105.666
C2	C4	C6	127.440	C3	C5	C4	106.842
C3	C5	H9	126.669	C4	C2	H7	132.411
C4	C5	H9	126.489	C4	C6	H10	110.574
C4	C6	H11	110.912	C4	C6	H12	110.912
C5	C3	H8	132.935	C5	C4	C6	126.894
H10	C6	H11	108.338	H10	C6	H12	108.338
H11	C6	H12	107.657

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.126
2	C	-0.015
3	C	-0.009
4	C	-0.031
5	C	-0.126
6	C	-0.237
7	H	0.095
8	H	0.097
9	H	0.088
10	H	0.087
11	H	0.089
12	H	0.089

	x	y	z	Total
	0.210	0.524	0.000	0.564
CHELPG
AIM
ESP

	x	y	z
x	5.198	-0.170	0.000
y	-0.170	5.815	0.000
z	0.000	0.000	1.517

<r²>	145.247
(<r²>)^1/2	12.052

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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