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	hartrees
Energy at 0K	-269.361017
Energy at 298.15K	-269.367644
HF Energy	-269.361017
Nuclear repulsion energy	221.237039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3168	1.02
2	A'	3272	3157	1.21
3	A'	3247	3134	1.89
4	A'	3110	3001	17.67
5	A'	3029	2923	33.24
6	A'	1644	1586	1.97
7	A'	1539	1485	12.48
8	A'	1499	1446	5.41
9	A'	1421	1371	0.30
10	A'	1400	1351	3.75
11	A'	1283	1238	4.86
12	A'	1269	1224	2.14
13	A'	1205	1163	16.03
14	A'	1099	1061	11.77
15	A'	1059	1022	20.70
16	A'	1016	981	5.19
17	A'	975	941	1.35
18	A'	892	861	22.57
19	A'	643	620	2.16
20	A'	316	305	0.89
21	A"	3080	2972	19.86
22	A"	1483	1431	4.62
23	A"	1066	1028	1.76
24	A"	829	800	4.93
25	A"	778	751	45.92
26	A"	733	707	1.40
27	A"	630	608	3.13
28	A"	622	600	10.89
29	A"	267	257	2.05
30	A"	132	127	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.693	-1.458	0.000
C2	-1.078	-0.152	0.000
C3	0.665	-1.463	0.000
C4	0.000	0.678	0.000
C5	1.146	-0.195	0.000
C6	-0.003	2.175	0.000
H7	-2.141	0.023	0.000
H8	1.129	-2.436	0.000
H9	2.185	0.099	0.000
H10	-1.024	2.568	0.000
H11	0.509	2.578	0.881
H12	0.509	2.578	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3619	1.3579	2.2458	2.2315	3.6983	2.0718	2.0679	3.2722	4.0398	4.3027	4.3027
C2	1.3619		2.1806	1.3599	2.2238	2.5629	1.0779	3.1757	3.2719	2.7203	3.2780	3.2780
C3	1.3579	2.1806		2.2417	1.3568	3.6989	3.1753	1.0776	2.1794	4.3704	4.1390	4.1390
C4	2.2458	1.3599	2.2417		1.4401	1.4972	2.2389	3.3117	2.2601	2.1496	2.1555	2.1555
C5	2.2315	2.2238	1.3568	1.4401		2.6334	3.2942	2.2410	1.0794	3.5125	2.9780	2.9780
C6	3.6983	2.5629	3.6989	1.4972	2.6334		3.0332	4.7475	3.0162	1.0936	1.0959	1.0959
H7	2.0718	1.0779	3.1753	2.2389	3.2942	3.0332		4.0917	4.3265	2.7791	3.7849	3.7849
H8	2.0679	3.1757	1.0776	3.3117	2.2410	4.7475	4.0917		2.7452	5.4469	5.1279	5.1279
H9	3.2722	3.2719	2.1794	2.2601	1.0794	3.0162	4.3265	2.7452		4.0485	3.1194	3.1194
H10	4.0398	2.7203	4.3704	2.1496	3.5125	1.0936	2.7791	5.4469	4.0485		1.7679	1.7679
H11	4.3027	3.2780	4.1390	2.1555	2.9780	1.0959	3.7849	5.1279	3.1194	1.7679		1.7623
H12	4.3027	3.2780	4.1390	2.1555	2.9780	1.0959	3.7849	5.1279	3.1194	1.7679	1.7623

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

using model chemistry: B3LYP/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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All results from a given calculation for C5H6O (3-Methylfuran)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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