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	hartrees
Energy at 0K	-269.298547
Energy at 298.15K	-269.304972
HF Energy	-269.298547
Nuclear repulsion energy	219.208929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3186	2.45
2	A'	3185	3177	4.01
3	A'	3150	3142	5.51
4	A'	3019	3011	27.36
5	A'	2950	2943	42.87
6	A'	1579	1575	2.20
7	A'	1479	1475	9.13
8	A'	1477	1474	8.70
9	A'	1398	1394	0.69
10	A'	1353	1349	3.67
11	A'	1238	1235	2.38
12	A'	1232	1229	2.19
13	A'	1132	1129	15.50
14	A'	1044	1041	11.09
15	A'	1006	1004	25.78
16	A'	991	989	3.49
17	A'	950	948	1.67
18	A'	863	861	23.57
19	A'	623	621	2.18
20	A'	311	310	0.95
21	A"	2988	2980	29.82
22	A"	1467	1464	6.71
23	A"	1043	1040	1.66
24	A"	787	785	3.96
25	A"	726	724	64.22
26	A"	672	671	3.62
27	A"	603	602	1.01
28	A"	599	598	16.91
29	A"	254	253	3.23
30	A"	124	124	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.704	-1.476	0.000
C2	-1.090	-0.149	0.000
C3	0.674	-1.475	0.000
C4	0.000	0.684	0.000
C5	1.152	-0.194	0.000
C6	0.003	2.191	0.000
H7	-2.161	0.022	0.000
H8	1.139	-2.455	0.000
H9	2.198	0.104	0.000
H10	-1.019	2.595	0.000
H11	0.519	2.596	0.885
H12	0.519	2.596	-0.885

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3820	1.3781	2.2715	2.2558	3.7347	2.0893	2.0866	3.3042	4.0831	4.3423	4.3423
C2	1.3820		2.2068	1.3712	2.2422	2.5825	1.0848	3.2069	3.2972	2.7447	3.3018	3.3018
C3	1.3781	2.2068		2.2618	1.3675	3.7274	3.2059	1.0844	2.1946	4.4085	4.1688	4.1688
C4	2.2715	1.3712	2.2618		1.4484	1.5075	2.2602	3.3391	2.2731	2.1661	2.1698	2.1698
C5	2.2558	2.2422	1.3675	1.4484		2.6476	3.3202	2.2613	1.0874	3.5347	2.9944	2.9944
C6	3.7347	2.5825	3.7274	1.5075	2.6476		3.0644	4.7832	3.0289	1.0991	1.1016	1.1016
H7	2.0893	1.0848	3.2059	2.2602	3.3202	3.0644		4.1256	4.3597	2.8154	3.8197	3.8197
H8	2.0866	3.2069	1.0844	3.3391	2.2613	4.7832	4.1256		2.7699	5.4919	5.1650	5.1650
H9	3.3042	3.2972	2.1946	2.2731	1.0874	3.0289	4.3597	2.7699		4.0688	3.1322	3.1322
H10	4.0831	2.7447	4.4085	2.1661	3.5347	1.0991	2.8154	5.4919	4.0688		1.7747	1.7747
H11	4.3423	3.3018	4.1688	2.1698	2.9944	1.1016	3.8197	5.1650	3.1322	1.7747		1.7709
H12	4.3423	3.3018	4.1688	2.1698	2.9944	1.1016	3.8197	5.1650	3.1322	1.7747	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.183	O1	C2	H7	115.233
O1	C3	C5	110.490	O1	C3	H8	115.328
C2	O1	C3	106.172	C2	C4	C5	105.316
C2	C4	C6	127.497	C3	C5	C4	106.838
C3	C5	H9	126.369	C4	C2	H7	133.584
C4	C5	H9	126.792	C4	C6	H10	111.440
C4	C6	H11	111.587	C4	C6	H12	111.587
C5	C3	H8	134.182	C5	C4	C6	127.187
H10	C6	H11	107.498	H10	C6	H12	107.498
H11	C6	H12	106.987

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

using model chemistry: BLYP/6-311G*

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	-0.212
2	C	-0.053
3	C	-0.046
4	C	0.021
5	C	-0.243
6	C	-0.663
7	H	0.194
8	H	0.197
9	H	0.177
10	H	0.206
11	H	0.211
12	H	0.211

	x	y	z	Total
	0.435	0.777	0.000	0.890
CHELPG
AIM
ESP

<r²>	146.261
(<r²>)^1/2	12.094

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

using model chemistry: BLYP/6-311G*

States and conformations

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