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	hartrees
Energy at 0K	-267.567765
Energy at 298.15K	-267.574447
HF Energy	-267.567765
Nuclear repulsion energy	219.632794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3224	0.21
2	A'	3335	3212	0.02
3	A'	3301	3180	0.67
4	A'	3151	3035	11.12
5	A'	3067	2955	20.58
6	A'	1648	1587	3.39
7	A'	1554	1497	10.26
8	A'	1529	1473	6.34
9	A'	1466	1412	5.42
10	A'	1400	1349	8.75
11	A'	1286	1239	0.44
12	A'	1263	1217	1.00
13	A'	1184	1140	14.99
14	A'	1084	1044	7.22
15	A'	1050	1011	0.98
16	A'	1042	1003	19.79
17	A'	991	954	1.24
18	A'	891	858	31.16
19	A'	647	623	2.15
20	A'	323	311	1.12
21	A"	3127	3012	13.77
22	A"	1551	1494	9.28
23	A"	1106	1066	8.82
24	A"	907	874	0.02
25	A"	816	786	66.42
26	A"	771	743	17.24
27	A"	636	612	2.10
28	A"	622	599	27.28
29	A"	266	257	4.11
30	A"	120	115	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.723	-1.466	0.000
C2	-1.099	-0.123	0.000
C3	0.668	-1.477	0.000
C4	0.000	0.680	0.000
C5	1.145	-0.205	0.000
C6	0.035	2.176	0.000
H7	-2.156	0.075	0.000
H8	1.133	-2.446	0.000
H9	2.180	0.095	0.000
H10	-0.979	2.590	0.000
H11	0.557	2.554	0.887
H12	0.557	2.554	-0.887

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3948	1.3911	2.2642	2.2533	3.7193	2.1044	2.0990	3.2957	4.0635	4.3107	4.3107
C2	1.3948		2.2271	1.3614	2.2459	2.5629	1.0751	3.2224	3.2867	2.7152	3.2704	3.2704
C3	1.3911	2.2271		2.2586	1.3587	3.7076	3.2230	1.0747	2.1812	4.3880	4.1291	4.1291
C4	2.2642	1.3614	2.2586		1.4472	1.4960	2.2396	3.3254	2.2572	2.1459	2.1466	2.1466
C5	2.2533	2.2459	1.3587	1.4472		2.6270	3.3131	2.2413	1.0777	3.5102	2.9568	2.9568
C6	3.7193	2.5629	3.7076	1.4960	2.6270		3.0353	4.7508	2.9887	1.0947	1.0967	1.0967
H7	2.1044	1.0751	3.2230	2.2396	3.3131	3.0353		4.1445	4.3364	2.7769	3.7810	3.7810
H8	2.0990	3.2224	1.0747	3.3254	2.2413	4.7508	4.1445		2.7485	5.4610	5.1107	5.1107
H9	3.2957	3.2867	2.1812	2.2572	1.0777	2.9887	4.3364	2.7485		4.0252	3.0765	3.0765
H10	4.0635	2.7152	4.3880	2.1459	3.5102	1.0947	2.7769	5.4610	4.0252		1.7741	1.7741
H11	4.3107	3.2704	4.1291	2.1466	2.9568	1.0967	3.7810	5.1107	3.0765	1.7741		1.7734
H12	4.3107	3.2704	4.1291	2.1466	2.9568	1.0967	3.7810	5.1107	3.0765	1.7741	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.465	O1	C2	H7	116.259
O1	C3	C5	110.057	O1	C3	H8	116.107
C2	O1	C3	106.150	C2	C4	C5	106.158
C2	C4	C6	127.457	C3	C5	C4	107.170
C3	C5	H9	126.703	C4	C2	H7	133.276
C4	C5	H9	126.127	C4	C6	H10	110.904
C4	C6	H11	110.838	C4	C6	H12	110.838
C5	C3	H8	133.836	C5	C4	C6	126.386
H10	C6	H11	108.118	H10	C6	H12	108.118
H11	C6	H12	107.906

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

using model chemistry: HSEh1PBE/3-21G

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	-0.491
2	C	0.067
3	C	0.053
4	C	-0.072
5	C	-0.275
6	C	-0.689
7	H	0.245
8	H	0.248
9	H	0.218
10	H	0.225
11	H	0.235
12	H	0.235

	x	y	z	Total
	0.599	1.022	0.000	1.184
CHELPG
AIM
ESP

	x	y	z
x	7.729	-0.128	0.000
y	-0.128	8.705	0.000
z	0.000	0.000	3.255

<r²>	144.779
(<r²>)^1/2	12.032

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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