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	hartrees
Energy at 0K	-269.283831
Energy at 298.15K	-269.290488
HF Energy	-269.283831
Nuclear repulsion energy	221.688246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3163	0.80
2	A'	3314	3153	0.88
3	A'	3287	3128	1.52
4	A'	3161	3008	16.02
5	A'	3068	2919	31.16
6	A'	1682	1600	1.76
7	A'	1575	1498	15.06
8	A'	1515	1442	6.33
9	A'	1442	1372	5.58
10	A'	1429	1359	0.26
11	A'	1306	1242	5.05
12	A'	1281	1219	2.22
13	A'	1247	1186	15.77
14	A'	1120	1066	17.41
15	A'	1080	1028	20.83
16	A'	1022	973	5.07
17	A'	987	939	1.85
18	A'	898	854	22.44
19	A'	651	620	2.29
20	A'	319	303	1.01
21	A"	3134	2982	18.06
22	A"	1498	1425	6.33
23	A"	1069	1017	3.21
24	A"	862	820	1.15
25	A"	792	753	53.35
26	A"	740	704	5.00
27	A"	631	600	1.41
28	A"	628	597	16.85
29	A"	268	255	2.81
30	A"	127	121	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.689	-1.456	0.000
C2	-1.075	-0.155	0.000
C3	0.664	-1.459	0.000
C4	0.000	0.677	0.000
C5	1.144	-0.191	0.000
C6	-0.007	2.170	0.000
H7	-2.139	0.021	0.000
H8	1.133	-2.430	0.000
H9	2.183	0.103	0.000
H10	-1.026	2.560	0.000
H11	0.504	2.571	0.881
H12	0.504	2.571	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3570	1.3533	2.2419	2.2276	3.6898	2.0696	2.0663	3.2682	4.0306	4.2915	4.2915
C2	1.3570		2.1739	1.3597	2.2195	2.5589	1.0782	3.1703	3.2686	2.7160	3.2712	3.2712
C3	1.3533	2.1739		2.2371	1.3563	3.6907	3.1698	1.0778	2.1788	4.3606	4.1285	4.1285
C4	2.2419	1.3597	2.2371		1.4359	1.4929	2.2374	3.3069	2.2575	2.1448	2.1485	2.1485
C5	2.2276	2.2195	1.3563	1.4359		2.6262	3.2898	2.2388	1.0798	3.5041	2.9686	2.9686
C6	3.6898	2.5589	3.6907	1.4929	2.6262		3.0274	4.7387	3.0116	1.0918	1.0941	1.0941
H7	2.0696	1.0782	3.1698	2.2374	3.2898	3.0274		4.0881	4.3230	2.7725	3.7765	3.7765
H8	2.0663	3.1703	1.0778	3.3069	2.2388	4.7387	4.0881		2.7412	5.4372	5.1164	5.1164
H9	3.2682	3.2686	2.1788	2.2575	1.0798	3.0116	4.3230	2.7412		4.0425	3.1128	3.1128
H10	4.0306	2.7160	4.3606	2.1448	3.5041	1.0918	2.7725	5.4372	4.0425		1.7654	1.7654
H11	4.2915	3.2712	4.1285	2.1485	2.9686	1.0941	3.7765	5.1164	3.1128	1.7654		1.7615
H12	4.2915	3.2712	4.1285	2.1485	2.9686	1.0941	3.7765	5.1164	3.1128	1.7654	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.217	O1	C2	H7	115.921
O1	C3	C5	110.593	O1	C3	H8	115.944
C2	O1	C3	106.654	C2	C4	C5	105.076
C2	C4	C6	127.483	C3	C5	C4	106.460
C3	C5	H9	126.486	C4	C2	H7	132.862
C4	C5	H9	127.055	C4	C6	H10	111.206
C4	C6	H11	111.372	C4	C6	H12	111.372
C5	C3	H8	133.463	C5	C4	C6	127.440
H10	C6	H11	107.732	H10	C6	H12	107.732
H11	C6	H12	107.229

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

using model chemistry: mPW1PW91/6-31G**

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	-0.421
2	C	0.076
3	C	0.105
4	C	0.022
5	C	-0.193
6	C	-0.446
7	H	0.142
8	H	0.146
9	H	0.130
10	H	0.141
11	H	0.149
12	H	0.149

	x	y	z	Total
	0.448	0.804	0.000	0.920
CHELPG
AIM
ESP

	x	y	z
x	8.262	-0.122	0.000
y	-0.122	9.342	0.000
z	0.000	0.000	4.077

<r²>	142.880
(<r²>)^1/2	11.953

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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