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	hartrees
Energy at 0K	-269.227124
Energy at 298.15K	-269.233714
HF Energy	-269.227124
Nuclear repulsion energy	221.632049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3134	0.66
2	A'	3292	3129	0.73
3	A'	3274	3111	0.36
4	A'	3152	2996	14.79
5	A'	3065	2913	25.14
6	A'	1697	1612	1.83
7	A'	1585	1507	17.89
8	A'	1514	1439	5.77
9	A'	1444	1372	6.44
10	A'	1427	1356	0.01
11	A'	1308	1243	7.23
12	A'	1274	1211	1.56
13	A'	1264	1201	18.27
14	A'	1121	1065	20.80
15	A'	1079	1026	18.71
16	A'	1021	970	5.44
17	A'	982	934	1.47
18	A'	899	855	23.08
19	A'	651	619	2.48
20	A'	309	293	0.93
21	A"	3134	2979	15.65
22	A"	1497	1422	5.81
23	A"	1066	1013	2.58
24	A"	880	836	1.33
25	A"	817	776	39.31
26	A"	756	718	14.27
27	A"	630	598	2.89
28	A"	629	598	17.73
29	A"	262	249	2.97
30	A"	89	84	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.697	-1.453	0.000
C2	-1.076	-0.151	0.000
C3	0.655	-1.463	0.000
C4	0.000	0.677	0.000
C5	1.147	-0.199	0.000
C6	0.005	2.174	0.000
H7	-2.140	0.034	0.000
H8	1.122	-2.436	0.000
H9	2.188	0.092	0.000
H10	-1.014	2.567	0.000
H11	0.518	2.566	0.883
H12	0.518	2.566	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3569	1.3522	2.2417	2.2305	3.6950	2.0724	2.0676	3.2727	4.0332	4.2912	4.2912
C2	1.3569		2.1725	1.3579	2.2240	2.5640	1.0798	3.1711	3.2732	2.7186	3.2716	3.2716
C3	1.3522	2.1725		2.2378	1.3563	3.6945	3.1708	1.0794	2.1831	4.3621	4.1267	4.1267
C4	2.2417	1.3579	2.2378		1.4433	1.4971	2.2350	3.3090	2.2648	2.1451	2.1486	2.1486
C5	2.2305	2.2240	1.3563	1.4433		2.6335	3.2957	2.2371	1.0806	3.5104	2.9698	2.9698
C6	3.6950	2.5640	3.6945	1.4971	2.6335		3.0306	4.7434	3.0168	1.0925	1.0938	1.0938
H7	2.0724	1.0798	3.1708	2.2350	3.2957	3.0306		4.0919	4.3286	2.7726	3.7764	3.7764
H8	2.0676	3.1711	1.0794	3.3090	2.2371	4.7434	4.0919		2.7429	5.4402	5.1150	5.1150
H9	3.2727	3.2732	2.1831	2.2648	1.0806	3.0168	4.3286	2.7429		4.0475	3.1128	3.1128
H10	4.0332	2.7186	4.3621	2.1451	3.5104	1.0925	2.7726	5.4402	4.0475		1.7686	1.7686
H11	4.2912	3.2716	4.1267	2.1486	2.9698	1.0938	3.7764	5.1150	3.1128	1.7686		1.7654
H12	4.2912	3.2716	4.1267	2.1486	2.9698	1.0938	3.7764	5.1150	3.1128	1.7686	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.328	O1	C2	H7	116.060
O1	C3	C5	110.878	O1	C3	H8	116.040
C2	O1	C3	106.624	C2	C4	C5	105.075
C2	C4	C6	127.752	C3	C5	C4	106.095
C3	C5	H9	126.868	C4	C2	H7	132.612
C4	C5	H9	127.037	C4	C6	H10	110.898
C4	C6	H11	111.100	C4	C6	H12	111.100
C5	C3	H8	133.082	C5	C4	C6	127.173
H10	C6	H11	107.992	H10	C6	H12	107.992
H11	C6	H12	107.614

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

using model chemistry: M06-2X/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	-0.438
2	C	0.076
3	C	0.110
4	C	0.017
5	C	-0.184
6	C	-0.399
7	H	0.138
8	H	0.143
9	H	0.128
10	H	0.129
11	H	0.140
12	H	0.140

	x	y	z	Total
	0.454	0.775	0.000	0.898
CHELPG
AIM
ESP

	x	y	z
x	8.260	-0.102	0.000
y	-0.102	9.243	0.000
z	0.000	0.000	4.076

<r²>	143.135
(<r²>)^1/2	11.964

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

using model chemistry: M06-2X/6-31G**

States and conformations

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