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	hartrees
Energy at 0K	-267.693410
Energy at 298.15K	-267.700428
HF Energy	-267.693410
Nuclear repulsion energy	223.263093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3108	2.71
2	A'	3422	3098	3.52
3	A'	3395	3074	2.75
4	A'	3244	2938	27.47
5	A'	3167	2868	38.59
6	A'	1807	1636	2.18
7	A'	1693	1533	24.87
8	A'	1617	1464	4.40
9	A'	1546	1400	0.95
10	A'	1521	1377	3.27
11	A'	1384	1253	2.66
12	A'	1370	1241	5.85
13	A'	1300	1177	21.94
14	A'	1180	1068	10.10
15	A'	1143	1035	45.52
16	A'	1098	994	2.61
17	A'	1033	935	1.01
18	A'	958	867	28.92
19	A'	678	614	3.71
20	A'	337	305	1.06
21	A"	3220	2916	30.72
22	A"	1601	1449	4.40
23	A"	1161	1051	1.11
24	A"	984	891	0.15
25	A"	914	827	37.76
26	A"	857	776	13.99
27	A"	681	617	0.67
28	A"	659	597	24.56
29	A"	288	261	2.26
30	A"	159	144	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.701	-1.433	0.000
C2	-1.065	-0.139	0.000
C3	0.637	-1.459	0.000
C4	0.000	0.670	0.000
C5	1.140	-0.221	0.000
C6	0.019	2.167	0.000
H7	-2.116	0.055	0.000
H8	1.091	-2.426	0.000
H9	2.175	0.048	0.000
H10	-0.989	2.568	0.000
H11	0.533	2.553	0.876
H12	0.533	2.553	-0.876

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3446	1.3373	2.2161	2.2031	3.6710	2.0539	2.0485	3.2349	4.0113	4.2635	4.2635
C2	1.3446		2.1536	1.3370	2.2061	2.5477	1.0688	3.1434	3.2458	2.7078	3.2505	3.2505
C3	1.3373	2.1536		2.2214	1.3356	3.6779	3.1415	1.0687	2.1537	4.3425	4.1078	4.1078
C4	2.2161	1.3370	2.2214		1.4464	1.4976	2.2035	3.2821	2.2624	2.1407	2.1445	2.1445
C5	2.2031	2.2061	1.3356	1.4464		2.6383	3.2674	2.2049	1.0704	3.5088	2.9722	2.9722
C6	3.6710	2.5477	3.6779	1.4976	2.6383		3.0028	4.7163	3.0234	1.0846	1.0864	1.0864
H7	2.0539	1.0688	3.1415	2.2035	3.2674	3.0028		4.0550	4.2915	2.7540	3.7447	3.7447
H8	2.0485	3.1434	1.0687	3.2821	2.2049	4.7163	4.0550		2.7010	5.4098	5.0863	5.0863
H9	3.2349	3.2458	2.1537	2.2624	1.0704	3.0234	4.2915	2.7010		4.0452	3.1212	3.1212
H10	4.0113	2.7078	4.3425	2.1407	3.5088	1.0846	2.7540	5.4098	4.0452		1.7557	1.7557
H11	4.2635	3.2505	4.1078	2.1445	2.9722	1.0864	3.7447	5.0863	3.1212	1.7557		1.7516
H12	4.2635	3.2505	4.1078	2.1445	2.9722	1.0864	3.7447	5.0863	3.1212	1.7557	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.462	O1	C2	H7	116.182
O1	C3	C5	111.017	O1	C3	H8	116.291
C2	O1	C3	106.835	C2	C4	C5	104.788
C2	C4	C6	127.907	C3	C5	C4	105.898
C3	C5	H9	126.704	C4	C2	H7	132.356
C4	C5	H9	127.398	C4	C6	H10	110.987
C4	C6	H11	111.188	C4	C6	H12	111.188
C5	C3	H8	132.692	C5	C4	C6	127.305
H10	C6	H11	107.937	H10	C6	H12	107.937
H11	C6	H12	107.444

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

using model chemistry: HF/6-31G(2df,p)

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	-0.328
2	C	-0.004
3	C	0.070
4	C	0.093
5	C	-0.293
6	C	-0.476
7	H	0.169
8	H	0.173
9	H	0.156
10	H	0.145
11	H	0.147
12	H	0.147

	x	y	z	Total
	0.519	0.777	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	8.046	0.084	0.000
y	0.084	9.086	0.000
z	0.000	0.000	4.456

<r²>	141.824
(<r²>)^1/2	11.909

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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