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	hartrees
Energy at 0K	-47.818186
Energy at 298.15K	-47.824741
HF Energy	-47.818186
Nuclear repulsion energy	114.768203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3161	2.46
2	A'	3252	3152	3.78
3	A'	3220	3122	4.65
4	A'	3093	2998	30.09
5	A'	3014	2921	46.77
6	A'	1618	1568	1.20
7	A'	1515	1468	14.98
8	A'	1506	1460	7.59
9	A'	1426	1382	0.53
10	A'	1385	1343	3.74
11	A'	1266	1227	3.73
12	A'	1259	1221	1.86
13	A'	1180	1144	17.36
14	A'	1078	1045	16.02
15	A'	1043	1011	29.73
16	A'	1005	974	3.36
17	A'	963	933	1.87
18	A'	875	848	23.02
19	A'	628	609	2.77
20	A'	308	299	1.00
21	A"	3066	2972	31.80
22	A"	1496	1450	6.23
23	A"	1059	1027	1.38
24	A"	844	819	7.35
25	A"	773	750	72.05
26	A"	724	702	8.47
27	A"	617	598	3.14
28	A"	605	587	14.60
29	A"	261	253	3.22
30	A"	132	128	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.701	-1.474	0.000
C2	-1.088	-0.150	0.000
C3	0.672	-1.477	0.000
C4	0.000	0.684	0.000
C5	1.155	-0.196	0.000
C6	-0.002	2.195	0.000
H7	-2.157	0.024	0.000
H8	1.140	-2.453	0.000
H9	2.200	0.098	0.000
H10	-1.025	2.590	0.000
H11	0.512	2.596	0.885
H12	0.512	2.596	-0.885

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3790	1.3733	2.2682	2.2536	3.7350	2.0883	2.0851	3.2989	4.0761	4.3373	4.3373
C2	1.3790		2.2043	1.3706	2.2439	2.5846	1.0829	3.2043	3.2970	2.7403	3.2985	3.2985
C3	1.3733	2.2043		2.2624	1.3689	3.7335	3.2024	1.0827	2.1935	4.4064	4.1705	4.1705
C4	2.2682	1.3706	2.2624		1.4521	1.5118	2.2556	3.3375	2.2764	2.1642	2.1681	2.1681
C5	2.2536	2.2439	1.3689	1.4521		2.6567	3.3197	2.2575	1.0847	3.5375	2.9984	2.9984
C6	3.7350	2.5846	3.7335	1.5118	2.6567		3.0596	4.7868	3.0410	1.0965	1.0986	1.0986
H7	2.0883	1.0829	3.2024	2.2556	3.3197	3.0596		4.1233	4.3572	2.8046	3.8105	3.8105
H8	2.0851	3.2043	1.0827	3.3375	2.2575	4.7868	4.1233		2.7626	5.4879	5.1643	5.1643
H9	3.2989	3.2970	2.1935	2.2764	1.0847	3.0410	4.3572	2.7626		4.0754	3.1420	3.1420
H10	4.0761	2.7403	4.4064	2.1642	3.5375	1.0965	2.8046	5.4879	4.0754		1.7733	1.7733
H11	4.3373	3.2985	4.1705	2.1681	2.9984	1.0986	3.8105	5.1643	3.1420	1.7733		1.7696
H12	4.3373	3.2985	4.1705	2.1681	2.9984	1.0986	3.8105	5.1643	3.1420	1.7733	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.161	O1	C2	H7	115.518
O1	C3	C5	110.538	O1	C3	H8	115.699
C2	O1	C3	106.428	C2	C4	C5	105.266
C2	C4	C6	127.384	C3	C5	C4	106.608
C3	C5	H9	126.375	C4	C2	H7	133.322
C4	C5	H9	127.018	C4	C6	H10	111.145
C4	C6	H11	111.330	C4	C6	H12	111.330
C5	C3	H8	133.763	C5	C4	C6	127.349
H10	C6	H11	107.772	H10	C6	H12	107.772
H11	C6	H12	107.303

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

using model chemistry: B3LYP/CEP-121G*

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	-0.119
2	C	-0.404
3	C	-0.206
4	C	0.431
5	C	-0.209
6	C	-0.660
7	H	0.208
8	H	0.199
9	H	0.231
10	H	0.176
11	H	0.176
12	H	0.176

	x	y	z
x	9.148	-0.111	0.000
y	-0.111	10.284	0.000
z	0.000	0.000	5.240

<r²>	119.737
(<r²>)^1/2	10.942

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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