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	hartrees
Energy at 0K	-269.344664
Energy at 298.15K	-269.351344
HF Energy	-269.344664
Nuclear repulsion energy	222.317824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3158	0.61
2	A'	3288	3143	0.69
3	A'	3263	3119	1.65
4	A'	3139	3000	17.85
5	A'	3058	2924	30.95
6	A'	1677	1603	1.79
7	A'	1571	1501	14.64
8	A'	1509	1443	7.83
9	A'	1433	1370	5.53
10	A'	1422	1360	0.65
11	A'	1304	1246	4.17
12	A'	1293	1236	2.08
13	A'	1232	1178	16.24
14	A'	1115	1066	20.73
15	A'	1074	1026	20.67
16	A'	1024	979	5.53
17	A'	982	939	1.72
18	A'	900	860	22.39
19	A'	649	621	2.13
20	A'	316	303	0.89
21	A"	3119	2982	16.94
22	A"	1487	1422	6.88
23	A"	1074	1027	1.73
24	A"	878	840	0.12
25	A"	795	760	52.50
26	A"	743	710	10.77
27	A"	636	608	0.03
28	A"	626	598	26.64
29	A"	266	254	3.61
30	A"	119	114	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.697	-1.449	0.000
C2	-1.072	-0.148	0.000
C3	0.651	-1.457	0.000
C4	0.000	0.675	0.000
C5	1.142	-0.200	0.000
C6	0.008	2.167	0.000
H7	-2.132	0.038	0.000
H8	1.119	-2.426	0.000
H9	2.180	0.086	0.000
H10	-1.006	2.563	0.000
H11	0.521	2.556	0.880
H12	0.521	2.556	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3540	1.3481	2.2348	2.2225	3.6840	2.0666	2.0624	3.2604	4.0239	4.2778	4.2778
C2	1.3540		2.1644	1.3512	2.2145	2.5546	1.0761	3.1610	3.2602	2.7118	3.2597	3.2597
C3	1.3481	2.1644		2.2292	1.3495	3.6810	3.1596	1.0757	2.1722	4.3488	4.1111	4.1111
C4	2.2348	1.3512	2.2292		1.4383	1.4925	2.2249	3.2963	2.2577	2.1400	2.1418	2.1418
C5	2.2225	2.2145	1.3495	1.4383		2.6246	3.2824	2.2257	1.0767	3.5001	2.9594	2.9594
C6	3.6840	2.5546	3.6810	1.4925	2.6246		3.0187	4.7254	3.0076	1.0892	1.0906	1.0906
H7	2.0666	1.0761	3.1596	2.2249	3.2824	3.0187		4.0796	4.3119	2.7645	3.7623	3.7623
H8	2.0624	3.1610	1.0757	3.2963	2.2257	4.7254	4.0796		2.7265	5.4230	5.0946	5.0946
H9	3.2604	3.2602	2.1722	2.2577	1.0767	3.0076	4.3119	2.7265		4.0357	3.1028	3.1028
H10	4.0239	2.7118	4.3488	2.1400	3.5001	1.0892	2.7645	5.4230	4.0357		1.7630	1.7630
H11	4.2778	3.2597	4.1111	2.1418	2.9594	1.0906	3.7623	5.0946	3.1028	1.7630		1.7603
H12	4.2778	3.2597	4.1111	2.1418	2.9594	1.0906	3.7623	5.0946	3.1028	1.7630	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.404	O1	C2	H7	116.044
O1	C3	C5	110.955	O1	C3	H8	116.162
C2	O1	C3	106.449	C2	C4	C5	105.050
C2	C4	C6	127.810	C3	C5	C4	106.142
C3	C5	H9	126.736	C4	C2	H7	132.552
C4	C5	H9	127.122	C4	C6	H10	111.007
C4	C6	H11	111.072	C4	C6	H12	111.072
C5	C3	H8	132.883	C5	C4	C6	127.139
H10	C6	H11	107.960	H10	C6	H12	107.960
H11	C6	H12	107.621

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.155
2	C	-0.087
3	C	0.010
4	C	0.057
5	C	-0.228
6	C	-0.238
7	H	0.126
8	H	0.123
9	H	0.122
10	H	0.086
11	H	0.092
12	H	0.092

	x	y	z	Total
	0.420	0.789	0.000	0.894
CHELPG
AIM
ESP

	x	y	z
x	9.038	-0.134	0.000
y	-0.134	10.215	0.000
z	0.000	0.000	5.466

<r²>	142.554
(<r²>)^1/2	11.940

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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