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	hartrees
Energy at 0K	-268.935004
Energy at 298.15K	-268.941483
HF Energy	-268.935004
Nuclear repulsion energy	217.927208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3228	0.40
2	A'	3263	3218	0.36
3	A'	3217	3173	2.61
4	A'	3074	3031	17.70
5	A'	2978	2937	34.50
6	A'	1605	1583	3.08
7	A'	1497	1476	12.86
8	A'	1489	1469	2.80
9	A'	1419	1399	2.72
10	A'	1377	1358	6.77
11	A'	1254	1237	0.29
12	A'	1228	1211	1.03
13	A'	1142	1126	15.51
14	A'	1044	1030	7.82
15	A'	1008	994	5.90
16	A'	996	982	14.43
17	A'	964	951	2.04
18	A'	856	845	26.28
19	A'	632	624	2.20
20	A'	318	313	0.99
21	A"	3042	3000	21.70
22	A"	1486	1465	8.83
23	A"	1064	1049	6.23
24	A"	836	825	3.08
25	A"	749	739	73.02
26	A"	704	695	2.74
27	A"	610	601	4.34
28	A"	596	588	15.40
29	A"	261	257	2.64
30	A"	115	113	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.718	-1.482	0.000
C2	-1.107	-0.131	0.000
C3	0.685	-1.485	0.000
C4	0.000	0.687	0.000
C5	1.153	-0.195	0.000
C6	0.019	2.189	0.000
H7	-2.177	0.047	0.000
H8	1.149	-2.465	0.000
H9	2.196	0.113	0.000
H10	-1.003	2.602	0.000
H11	0.541	2.587	0.889
H12	0.541	2.587	-0.889

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4061	1.4031	2.2854	2.2712	3.7445	2.1130	2.1095	3.3224	4.0947	4.3515	4.3515
C2	1.4061		2.2464	1.3770	2.2616	2.5790	1.0841	3.2458	3.3127	2.7356	3.3008	3.3008
C3	1.4031	2.2464		2.2782	1.3723	3.7344	3.2459	1.0837	2.1995	4.4227	4.1709	4.1709
C4	2.2854	1.3770	2.2782		1.4525	1.5018	2.2691	3.3551	2.2704	2.1619	2.1660	2.1660
C5	2.2712	2.2616	1.3723	1.4525		2.6408	3.3389	2.2695	1.0876	3.5326	2.9848	2.9848
C6	3.7445	2.5790	3.7344	1.5018	2.6408		3.0676	4.7892	3.0091	1.1023	1.1051	1.1051
H7	2.1130	1.0841	3.2459	2.2691	3.3389	3.0676		4.1671	4.3736	2.8124	3.8248	3.8248
H8	2.1095	3.2458	1.0837	3.3551	2.2695	4.7892	4.1671		2.7824	5.5053	5.1656	5.1656
H9	3.3224	3.3127	2.1995	2.2704	1.0876	3.0091	4.3736	2.7824		4.0543	3.1073	3.1073
H10	4.0947	2.7356	4.4227	2.1619	3.5326	1.1023	2.8124	5.5053	4.0543		1.7816	1.7816
H11	4.3515	3.3008	4.1709	2.1660	2.9848	1.1051	3.8248	5.1656	3.1073	1.7816		1.7779
H12	4.3515	3.3008	4.1709	2.1660	2.9848	1.1051	3.8248	5.1656	3.1073	1.7816	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.406	O1	C2	H7	115.499
O1	C3	C5	109.829	O1	C3	H8	115.452
C2	O1	C3	106.194	C2	C4	C5	106.094
C2	C4	C6	127.185	C3	C5	C4	107.477
C3	C5	H9	126.409	C4	C2	H7	134.096
C4	C5	H9	126.114	C4	C6	H10	111.313
C4	C6	H11	111.475	C4	C6	H12	111.475
C5	C3	H8	134.719	C5	C4	C6	126.721
H10	C6	H11	107.626	H10	C6	H12	107.626
H11	C6	H12	107.109

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

using model chemistry: PBEPBE/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	-0.440
2	C	0.045
3	C	0.045
4	C	0.032
5	C	-0.149
6	C	-0.525
7	H	0.170
8	H	0.173
9	H	0.147
10	H	0.162
11	H	0.171
12	H	0.171

	x	y	z
x	8.415	-0.160	0.000
y	-0.160	9.522	0.000
z	0.000	0.000	3.831

<r²>	146.792
(<r²>)^1/2	12.116

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

using model chemistry: PBEPBE/6-31G

States and conformations

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