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	hartrees
Energy at 0K	-269.061604
Energy at 298.15K	-269.068274
HF Energy	-269.061604
Nuclear repulsion energy	221.259758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3179	0.16
2	A'	3296	3170	0.28
3	A'	3269	3143	1.16
4	A'	3148	3027	15.34
5	A'	3051	2934	31.98
6	A'	1669	1605	1.47
7	A'	1559	1499	15.60
8	A'	1478	1421	7.20
9	A'	1424	1369	6.89
10	A'	1396	1342	1.02
11	A'	1293	1243	4.22
12	A'	1256	1208	2.42
13	A'	1221	1175	14.68
14	A'	1100	1058	20.37
15	A'	1061	1021	17.63
16	A'	1011	972	7.04
17	A'	978	940	1.56
18	A'	893	859	21.70
19	A'	650	625	2.29
20	A'	319	306	0.95
21	A"	3120	3000	13.93
22	A"	1455	1399	7.06
23	A"	1047	1007	1.35
24	A"	853	820	0.00
25	A"	788	757	65.95
26	A"	734	706	9.18
27	A"	628	604	0.00
28	A"	623	599	23.66
29	A"	265	255	3.67
30	A"	135	130	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.458	0.000
C2	-1.078	-0.154	0.000
C3	0.663	-1.462	0.000
C4	0.000	0.679	0.000
C5	1.145	-0.190	0.000
C6	-0.004	2.172	0.000
H7	-2.148	0.024	0.000
H8	1.137	-2.437	0.000
H9	2.192	0.100	0.000
H10	-1.029	2.563	0.000
H11	0.510	2.571	0.886
H12	0.510	2.571	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3597	1.3544	2.2460	2.2313	3.6939	2.0776	2.0741	3.2768	4.0348	4.2967	4.2967
C2	1.3597		2.1780	1.3629	2.2236	2.5622	1.0843	3.1811	3.2798	2.7177	3.2768	3.2768
C3	1.3544	2.1780		2.2419	1.3603	3.6946	3.1797	1.0841	2.1856	4.3663	4.1325	4.1325
C4	2.2460	1.3629	2.2419		1.4377	1.4924	2.2457	3.3175	2.2668	2.1463	2.1505	2.1505
C5	2.2313	2.2236	1.3603	1.4377		2.6264	3.2998	2.2472	1.0861	3.5078	2.9687	2.9687
C6	3.6939	2.5622	3.6946	1.4924	2.6264		3.0349	4.7481	3.0184	1.0970	1.0993	1.0993
H7	2.0776	1.0843	3.1797	2.2457	3.2998	3.0349		4.1045	4.3401	2.7749	3.7869	3.7869
H8	2.0741	3.1811	1.0841	3.3175	2.2472	4.7481	4.1045		2.7479	5.4491	5.1249	5.1249
H9	3.2768	3.2798	2.1856	2.2668	1.0861	3.0184	4.3401	2.7479		4.0540	3.1174	3.1174
H10	4.0348	2.7177	4.3663	2.1463	3.5078	1.0970	2.7749	5.4491	4.0540		1.7756	1.7756
H11	4.2967	3.2768	4.1325	2.1505	2.9687	1.0993	3.7869	5.1249	3.1174	1.7756		1.7713
H12	4.2967	3.2768	4.1325	2.1505	2.9687	1.0993	3.7869	5.1249	3.1174	1.7756	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.164	O1	C2	H7	115.993
O1	C3	C5	110.552	O1	C3	H8	116.104
C2	O1	C3	106.733	C2	C4	C5	105.086
C2	C4	C6	127.558	C3	C5	C4	106.465
C3	C5	H9	126.249	C4	C2	H7	132.843
C4	C5	H9	127.286	C4	C6	H10	111.043
C4	C6	H11	111.248	C4	C6	H12	111.248
C5	C3	H8	133.343	C5	C4	C6	127.356
H10	C6	H11	107.889	H10	C6	H12	107.889
H11	C6	H12	107.352

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-0.545
2	C	0.570
3	C	0.220
4	C	0.227
5	C	0.832
6	C	0.345
7	H	-0.538
8	H	-0.431
9	H	-0.533
10	H	-0.165
11	H	0.009
12	H	0.009

	x	y	z	Total
	0.435	0.864	0.000	0.967
CHELPG
AIM
ESP

	x	y	z
x	9.770	-0.246	0.000
y	-0.246	11.020	0.000
z	0.000	0.000	6.517

<r²>	143.901
(<r²>)^1/2	11.996

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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