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	hartrees
Energy at 0K	-47.737636
Energy at 298.15K	-47.744235
HF Energy	-47.737636
Nuclear repulsion energy	113.745953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3195	1.16
2	A'	3267	3184	2.37
3	A'	3226	3143	4.93
4	A'	3083	3005	31.41
5	A'	2988	2911	48.43
6	A'	1612	1571	2.31
7	A'	1516	1478	9.54
8	A'	1493	1455	10.50
9	A'	1442	1405	3.10
10	A'	1383	1348	6.04
11	A'	1264	1231	0.44
12	A'	1251	1219	1.21
13	A'	1163	1133	18.28
14	A'	1058	1031	6.83
15	A'	1016	990	11.91
16	A'	1004	978	25.66
17	A'	967	942	1.51
18	A'	865	843	28.15
19	A'	630	614	2.79
20	A'	315	307	1.05
21	A"	3056	2978	34.97
22	A"	1510	1472	8.99
23	A"	1078	1051	3.80
24	A"	886	864	5.39
25	A"	787	767	89.61
26	A"	748	729	8.95
27	A"	613	598	3.95
28	A"	591	576	16.64
29	A"	263	256	2.85
30	A"	121	118	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.723	-1.485	0.000
C2	-1.111	-0.130	0.000
C3	0.681	-1.496	0.000
C4	0.000	0.690	0.000
C5	1.159	-0.203	0.000
C6	0.024	2.205	0.000
H7	-2.175	0.050	0.000
H8	1.141	-2.473	0.000
H9	2.199	0.096	0.000
H10	-0.991	2.619	0.000
H11	0.545	2.595	0.885
H12	0.545	2.595	-0.885

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4091	1.4044	2.2917	2.2767	3.7647	2.1131	2.1097	3.3219	4.1122	4.3632	4.3632
C2	1.4091		2.2540	1.3810	2.2714	2.5967	1.0793	3.2497	3.3179	2.7515	3.3098	3.3098
C3	1.4044	2.2540		2.2902	1.3784	3.7595	3.2486	1.0791	2.1995	4.4423	4.1886	4.1886
C4	2.2917	1.3810	2.2902		1.4634	1.5154	2.2675	3.3623	2.2780	2.1687	2.1705	2.1705
C5	2.2767	2.2714	1.3784	1.4634		2.6626	3.3440	2.2694	1.0822	3.5482	2.9988	2.9988
C6	3.7647	2.5967	3.7595	1.5154	2.6626		3.0794	4.8094	3.0300	1.0967	1.0989	1.0989
H7	2.1131	1.0793	3.2486	2.2675	3.3440	3.0794		4.1669	4.3747	2.8284	3.8293	3.8293
H8	2.1097	3.2497	1.0791	3.3623	2.2694	4.8094	4.1669		2.7777	5.5201	5.1791	5.1791
H9	3.3219	3.3179	2.1995	2.2780	1.0822	3.0300	4.3747	2.7777		4.0677	3.1253	3.1253
H10	4.1122	2.7515	4.4423	2.1687	3.5482	1.0967	2.8284	5.5201	4.0677		1.7738	1.7738
H11	4.3632	3.3098	4.1886	2.1705	2.9988	1.0989	3.8293	5.1791	3.1253	1.7738		1.7710
H12	4.3632	3.3098	4.1886	2.1705	2.9988	1.0989	3.8293	5.1791	3.1253	1.7738	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.435	O1	C2	H7	115.606
O1	C3	C5	109.792	O1	C3	H8	115.693
C2	O1	C3	106.477	C2	C4	C5	105.944
C2	C4	C6	127.345	C3	C5	C4	107.352
C3	C5	H9	126.315	C4	C2	H7	133.959
C4	C5	H9	126.333	C4	C6	H10	111.242
C4	C6	H11	111.248	C4	C6	H12	111.248
C5	C3	H8	134.515	C5	C4	C6	126.711
H10	C6	H11	107.776	H10	C6	H12	107.776
H11	C6	H12	107.367

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	-0.161
2	C	-0.338
3	C	-0.178
4	C	0.403
5	C	-0.133
6	C	-0.656
7	H	0.191
8	H	0.181
9	H	0.200
10	H	0.162
11	H	0.165
12	H	0.165

	x	y	z	Total
	0.792	1.313	0.000	1.533
CHELPG
AIM
ESP

	x	y	z
x	9.045	-0.069	0.000
y	-0.069	10.066	0.000
z	0.000	0.000	5.010

<r²>	121.481
(<r²>)^1/2	11.022

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)