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	hartrees
Energy at 0K	-269.360081
Energy at 298.15K	-269.366697
HF Energy	-269.360081
Nuclear repulsion energy	220.598825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3178	0.28
2	A'	3287	3169	0.51
3	A'	3253	3136	2.09
4	A'	3116	3004	20.38
5	A'	3036	2927	38.05
6	A'	1644	1585	1.28
7	A'	1537	1482	17.14
8	A'	1502	1449	7.97
9	A'	1427	1376	1.89
10	A'	1408	1357	2.82
11	A'	1281	1236	3.89
12	A'	1270	1224	2.17
13	A'	1200	1157	16.11
14	A'	1092	1053	14.06
15	A'	1055	1018	32.09
16	A'	1015	979	3.64
17	A'	976	941	2.11
18	A'	887	856	22.39
19	A'	641	618	2.34
20	A'	319	307	0.98
21	A"	3089	2978	17.89
22	A"	1489	1436	7.47
23	A"	1065	1027	1.30
24	A"	857	827	1.10
25	A"	781	753	74.87
26	A"	727	701	7.18
27	A"	622	600	1.13
28	A"	614	592	22.49
29	A"	265	255	3.70
30	A"	131	126	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	-0.697	-1.463	0.000
C2	-1.084	-0.149	0.000
C3	0.666	-1.469	0.000
C4	0.000	0.680	0.000
C5	1.146	-0.195	0.000
C6	0.003	2.180	0.000
H7	-2.148	0.027	0.000
H8	1.134	-2.441	0.000
H9	2.188	0.098	0.000
H10	-1.017	2.577	0.000
H11	0.516	2.578	0.883
H12	0.516	2.578	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3689	1.3635	2.2529	2.2377	3.7094	2.0798	2.0762	3.2800	4.0525	4.3104	4.3104
C2	1.3689		2.1917	1.3645	2.2306	2.5705	1.0793	3.1890	3.2808	2.7275	3.2831	3.2831
C3	1.3635	2.1917		2.2496	1.3618	3.7090	3.1876	1.0789	2.1839	4.3823	4.1450	4.1450
C4	2.2529	1.3645	2.2496		1.4418	1.5005	2.2452	3.3206	2.2639	2.1528	2.1564	2.1564
C5	2.2377	2.2306	1.3618	1.4418		2.6359	3.3023	2.2467	1.0816	3.5161	2.9775	2.9775
C6	3.7094	2.5705	3.7090	1.5005	2.6359		3.0433	4.7579	3.0186	1.0940	1.0962	1.0962
H7	2.0798	1.0793	3.1876	2.2452	3.3023	3.0433		4.1069	4.3368	2.7897	3.7928	3.7928
H8	2.0762	3.1890	1.0789	3.3206	2.2467	4.7579	4.1069		2.7490	5.4599	5.1338	5.1338
H9	3.2800	3.2808	2.1839	2.2639	1.0816	3.0186	4.3368	2.7490		4.0519	3.1189	3.1189
H10	4.0525	2.7275	4.3823	2.1528	3.5161	1.0940	2.7897	5.4599	4.0519		1.7690	1.7690
H11	4.3104	3.2831	4.1450	2.1564	2.9775	1.0962	3.7928	5.1338	3.1189	1.7690		1.7660
H12	4.3104	3.2831	4.1450	2.1564	2.9775	1.0962	3.7928	5.1338	3.1189	1.7690	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.023	O1	C2	H7	115.825
O1	C3	C5	110.383	O1	C3	H8	115.946
C2	O1	C3	106.664	C2	C4	C5	105.249
C2	C4	C6	127.523	C3	C5	C4	106.681
C3	C5	H9	126.327	C4	C2	H7	133.152
C4	C5	H9	126.992	C4	C6	H10	111.177
C4	C6	H11	111.338	C4	C6	H12	111.338
C5	C3	H8	133.671	C5	C4	C6	127.229
H10	C6	H11	107.737	H10	C6	H12	107.737
H11	C6	H12	107.322

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

using model chemistry: B3LYP/6-31+G**

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	-0.241
2	C	-0.120
3	C	-0.078
4	C	0.228
5	C	0.155
6	C	-0.832
7	H	0.140
8	H	0.142
9	H	0.132
10	H	0.152
11	H	0.161
12	H	0.161

	x	y	z	Total
	0.515	0.966	0.000	1.095
CHELPG
AIM
ESP

	x	y	z
x	9.406	-0.093	0.000
y	-0.093	10.483	0.000
z	0.000	0.000	6.113

<r²>	144.903
(<r²>)^1/2	12.038

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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