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	hartrees
Energy at 0K	-268.551370
Energy at 298.15K	-268.557838
HF Energy	-267.660220
Nuclear repulsion energy	219.934966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3288	3154
2	A'	3276	3143
3	A'	3247	3115
4	A'	3128	3001
5	A'	3047	2923
6	A'	1670	1602
7	A'	1563	1500
8	A'	1543	1480
9	A'	1462	1402
10	A'	1430	1371
11	A'	1296	1243
12	A'	1281	1229
13	A'	1222	1172
14	A'	1108	1063
15	A'	1058	1015
16	A'	1029	987
17	A'	981	941
18	A'	884	848
19	A'	643	616
20	A'	317	304
21	A"	3112	2986
22	A"	1526	1464
23	A"	1078	1034
24	A"	770	739
25	A"	741	711
26	A"	685	657
27	A"	600	576
28	A"	570	547
29	A"	256	245
30	A"	119	114

Atom	x (Å)	y (Å)	z (Å)
O1	-0.703	-1.470	0.000
C2	-1.084	-0.148	0.000
C3	0.670	-1.469	0.000
C4	0.000	0.682	0.000
C5	1.152	-0.193	0.000
C6	0.002	2.184	0.000
H7	-2.154	0.029	0.000
H8	1.137	-2.446	0.000
H9	2.197	0.102	0.000
H10	-1.024	2.575	0.000
H11	0.515	2.581	0.887
H12	0.515	2.581	-0.887

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3755	1.3725	2.2636	2.2513	3.7215	2.0860	2.0829	3.2981	4.0579	4.3223	4.3223
C2	1.3755		2.1957	1.3658	2.2366	2.5732	1.0841	3.1962	3.2906	2.7243	3.2858	3.2858
C3	1.3725	2.1957		2.2526	1.3635	3.7136	3.1962	1.0834	2.1908	4.3845	4.1490	4.1490
C4	2.2636	1.3658	2.2526		1.4466	1.5023	2.2509	3.3284	2.2719	2.1525	2.1586	2.1586
C5	2.2513	2.2366	1.3635	1.4466		2.6410	3.3132	2.2529	1.0859	3.5212	2.9816	2.9816
C6	3.7215	2.5732	3.7136	1.5023	2.6410		3.0488	4.7676	3.0252	1.0978	1.0989	1.0989
H7	2.0860	1.0841	3.1962	2.2509	3.3132	3.0488		4.1178	4.3513	2.7862	3.7984	3.7984
H8	2.0829	3.1962	1.0834	3.3284	2.2529	4.7676	4.1178		2.7598	5.4668	5.1428	5.1428
H9	3.2981	3.2906	2.1908	2.2719	1.0859	3.0252	4.3513	2.7598		4.0605	3.1240	3.1240
H10	4.0579	2.7243	4.3845	2.1525	3.5212	1.0978	2.7862	5.4668	4.0605		1.7764	1.7764
H11	4.3223	3.2858	4.1490	2.1586	2.9816	1.0989	3.7984	5.1428	3.1240	1.7764		1.7736
H12	4.3223	3.2858	4.1490	2.1586	2.9816	1.0989	3.7984	5.1428	3.1240	1.7764	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.326	O1	C2	H7	115.505
O1	C3	C5	110.742	O1	C3	H8	115.517
C2	O1	C3	106.070	C2	C4	C5	105.327
C2	C4	C6	127.514	C3	C5	C4	106.534
C3	C5	H9	126.493	C4	C2	H7	133.168
C4	C5	H9	126.972	C4	C6	H10	110.792
C4	C6	H11	111.217	C4	C6	H12	111.217
C5	C3	H8	133.741	C5	C4	C6	127.159
H10	C6	H11	107.928	H10	C6	H12	107.928
H11	C6	H12	107.606

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

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

using model chemistry: QCISD(T)/6-31G*

States and conformations

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