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	hartrees
Energy at 0K	-268.567695
Energy at 298.15K	-268.574310
HF Energy	-267.672657
Nuclear repulsion energy	220.706814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3158	1.89
2	A'	3343	3147	2.04
3	A'	3317	3122	2.08
4	A'	3190	3003	21.27
5	A'	3103	2921	31.10
6	A'	1707	1607	0.43
7	A'	1599	1505	18.23
8	A'	1560	1469	4.11
9	A'	1478	1391	0.77
10	A'	1454	1369	3.98
11	A'	1314	1237	3.10
12	A'	1303	1226	1.35
13	A'	1241	1168	24.15
14	A'	1122	1056	6.57
15	A'	1073	1010	33.58
16	A'	1042	981	0.75
17	A'	991	933	1.41
18	A'	895	842	22.60
19	A'	649	611	2.87
20	A'	320	301	0.79
21	A"	3174	2988	23.74
22	A"	1541	1451	4.11
23	A"	1093	1029	0.53
24	A"	828	780	0.44
25	A"	779	733	56.31
26	A"	732	689	0.79
27	A"	610	574	15.63
28	A"	593	558	1.57
29	A"	262	246	2.08
30	A"	129	121	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.704	-1.463	0.000
C2	-1.081	-0.145	0.000
C3	0.664	-1.466	0.000
C4	0.000	0.680	0.000
C5	1.148	-0.198	0.000
C6	0.007	2.179	0.000
H7	-2.142	0.038	0.000
H8	1.130	-2.436	0.000
H9	2.187	0.091	0.000
H10	-1.010	2.572	0.000
H11	0.518	2.571	0.881
H12	0.518	2.571	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3717	1.3678	2.2557	2.2432	3.7115	2.0788	2.0753	3.2820	4.0470	4.3066	4.3066
C2	1.3717		2.1888	1.3593	2.2300	2.5659	1.0762	3.1837	3.2761	2.7175	3.2724	3.2724
C3	1.3678	2.1888		2.2460	1.3574	3.7041	3.1833	1.0757	2.1779	4.3714	4.1346	4.1346
C4	2.2557	1.3593	2.2460		1.4454	1.4997	2.2356	3.3138	2.2645	2.1452	2.1499	2.1499
C5	2.2432	2.2300	1.3574	1.4454		2.6373	3.2985	2.2377	1.0777	3.5119	2.9734	2.9734
C6	3.7115	2.5659	3.7041	1.4997	2.6373		3.0333	4.7497	3.0187	1.0903	1.0915	1.0915
H7	2.0788	1.0762	3.1833	2.2356	3.2985	3.0333		4.1012	4.3286	2.7750	3.7772	3.7772
H8	2.0753	3.1837	1.0757	3.3138	2.2377	4.7497	4.1012		2.7390	5.4458	5.1203	5.1203
H9	3.2820	3.2761	2.1779	2.2645	1.0777	3.0187	4.3286	2.7390		4.0467	3.1160	3.1160
H10	4.0470	2.7175	4.3714	2.1452	3.5119	1.0903	2.7750	5.4458	4.0467		1.7644	1.7644
H11	4.3066	3.2724	4.1346	2.1499	2.9734	1.0915	3.7772	5.1203	3.1160	1.7644		1.7621
H12	4.3066	3.2724	4.1346	2.1499	2.9734	1.0915	3.7772	5.1203	3.1160	1.7644	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.368	O1	C2	H7	115.729
O1	C3	C5	110.803	O1	C3	H8	115.759
C2	O1	C3	106.066	C2	C4	C5	105.285
C2	C4	C6	127.586	C3	C5	C4	106.477
C3	C5	H9	126.476	C4	C2	H7	132.903
C4	C5	H9	127.047	C4	C6	H10	110.848
C4	C6	H11	111.158	C4	C6	H12	111.158
C5	C3	H8	133.438	C5	C4	C6	127.129
H10	C6	H11	107.940	H10	C6	H12	107.940
H11	C6	H12	107.649

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

using model chemistry: QCISD/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/6-31G**

States and conformations

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