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	hartrees
Energy at 0K	-269.339703
Energy at 298.15K	-269.346302
HF Energy	-269.339703
Nuclear repulsion energy	220.756648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3160	1.63
2	A'	3290	3152	2.04
3	A'	3258	3121	2.85
4	A'	3121	2990	20.50
5	A'	3042	2914	35.07
6	A'	1659	1589	1.49
7	A'	1552	1487	14.75
8	A'	1528	1464	5.48
9	A'	1450	1389	0.33
10	A'	1419	1359	3.80
11	A'	1291	1237	4.25
12	A'	1280	1226	1.93
13	A'	1212	1162	16.93
14	A'	1104	1057	10.68
15	A'	1064	1019	26.31
16	A'	1025	982	3.70
17	A'	982	940	1.74
18	A'	891	853	23.08
19	A'	643	616	2.45
20	A'	318	305	0.93
21	A"	3092	2962	23.75
22	A"	1514	1450	5.42
23	A"	1080	1035	2.57
24	A"	843	808	2.79
25	A"	777	744	48.59
26	A"	724	693	3.33
27	A"	626	600	1.39
28	A"	621	594	13.91
29	A"	266	254	2.20
30	A"	129	123	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.694	-1.463	0.000
C2	-1.080	-0.152	0.000
C3	0.669	-1.465	0.000
C4	0.000	0.679	0.000
C5	1.148	-0.193	0.000
C6	-0.005	2.179	0.000
H7	-2.146	0.022	0.000
H8	1.135	-2.439	0.000
H9	2.188	0.103	0.000
H10	-1.027	2.572	0.000
H11	0.507	2.583	0.883
H12	0.507	2.583	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3663	1.3628	2.2518	2.2373	3.7067	2.0766	2.0735	3.2806	4.0487	4.3118	4.3118
C2	1.3663		2.1865	1.3627	2.2278	2.5671	1.0799	3.1835	3.2780	2.7248	3.2829	3.2829
C3	1.3628	2.1865		2.2463	1.3595	3.7060	3.1831	1.0796	2.1841	4.3789	4.1466	4.1466
C4	2.2518	1.3627	2.2463		1.4414	1.4999	2.2438	3.3182	2.2628	2.1534	2.1588	2.1588
C5	2.2373	2.2278	1.3595	1.4414		2.6372	3.3002	2.2458	1.0820	3.5176	2.9826	2.9826
C6	3.7067	2.5671	3.7060	1.4999	2.6372		3.0387	4.7565	3.0197	1.0949	1.0971	1.0971
H7	2.0766	1.0799	3.1831	2.2438	3.3002	3.0387		4.1013	4.3345	2.7844	3.7908	3.7908
H8	2.0735	3.1835	1.0796	3.3182	2.2458	4.7565	4.1013		2.7516	5.4574	5.1374	5.1374
H9	3.2806	3.2780	2.1841	2.2628	1.0820	3.0197	4.3345	2.7516		4.0535	3.1234	3.1234
H10	4.0487	2.7248	4.3789	2.1534	3.5176	1.0949	2.7844	5.4574	4.0535		1.7693	1.7693
H11	4.3118	3.2829	4.1466	2.1588	2.9826	1.0971	3.7908	5.1374	3.1234	1.7693		1.7650
H12	4.3118	3.2829	4.1466	2.1588	2.9826	1.0971	3.7908	5.1374	3.1234	1.7693	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.205	O1	C2	H7	115.691
O1	C3	C5	110.537	O1	C3	H8	115.712
C2	O1	C3	106.487	C2	C4	C5	105.171
C2	C4	C6	127.411	C3	C5	C4	106.599
C3	C5	H9	126.529	C4	C2	H7	133.104
C4	C5	H9	126.872	C4	C6	H10	111.221
C4	C6	H11	111.513	C4	C6	H12	111.513
C5	C3	H8	133.751	C5	C4	C6	127.418
H10	C6	H11	107.637	H10	C6	H12	107.637
H11	C6	H12	107.102

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

using model chemistry: B3LYPultrafine/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	-0.400
2	C	0.027
3	C	0.078
4	C	0.117
5	C	-0.207
6	C	-0.526
7	H	0.148
8	H	0.153
9	H	0.134
10	H	0.155
11	H	0.161
12	H	0.161

	x	y	z	Total
	0.458	0.791	0.000	0.914
CHELPG
AIM
ESP

	x	y	z
x	8.273	-0.131	0.000
y	-0.131	9.362	0.000
z	0.000	0.000	4.006

<r²>	144.082
(<r²>)^1/2	12.003

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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