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	hartrees
Energy at 0K	-268.509172
Energy at 298.15K	-268.515769
HF Energy	-267.661951
Nuclear repulsion energy	220.813223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3140	1.63
2	A'	3306	3129	1.82
3	A'	3278	3103	1.52
4	A'	3159	2990	17.69
5	A'	3075	2910	26.37
6	A'	1712	1621	0.31
7	A'	1599	1514	17.87
8	A'	1554	1471	6.28
9	A'	1477	1398	2.81
10	A'	1455	1377	3.70
11	A'	1318	1247	3.96
12	A'	1302	1232	1.18
13	A'	1269	1201	31.52
14	A'	1129	1069	9.50
15	A'	1084	1026	34.25
16	A'	1043	987	2.51
17	A'	996	942	1.35
18	A'	902	853	23.32
19	A'	653	619	2.82
20	A'	322	305	0.87
21	A"	3143	2975	19.27
22	A"	1536	1454	6.02
23	A"	1091	1032	1.14
24	A"	810	767	1.23
25	A"	770	729	60.08
26	A"	725	686	0.94
27	A"	615	582	18.25
28	A"	593	561	1.42
29	A"	262	248	2.31
30	A"	127	121	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.700	-1.461	0.000
C2	-1.079	-0.148	0.000
C3	0.664	-1.465	0.000
C4	0.000	0.678	0.000
C5	1.147	-0.197	0.000
C6	0.003	2.178	0.000
H7	-2.146	0.032	0.000
H8	1.131	-2.440	0.000
H9	2.191	0.095	0.000
H10	-1.020	2.570	0.000
H11	0.516	2.574	0.885
H12	0.516	2.574	-0.885

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3671	1.3641	2.2513	2.2388	3.7069	2.0787	2.0760	3.2834	4.0441	4.3068	4.3068
C2	1.3671		2.1845	1.3590	2.2272	2.5655	1.0819	3.1839	3.2792	2.7186	3.2769	3.2769
C3	1.3641	2.1845		2.2434	1.3567	3.7022	3.1837	1.0813	2.1826	4.3720	4.1374	4.1374
C4	2.2513	1.3590	2.2434		1.4433	1.4998	2.2411	3.3170	2.2676	2.1492	2.1551	2.1551
C5	2.2388	2.2272	1.3567	1.4433		2.6364	3.3015	2.2431	1.0836	3.5149	2.9770	2.9770
C6	3.7069	2.5655	3.7022	1.4998	2.6364		3.0373	4.7538	3.0212	1.0958	1.0969	1.0969
H7	2.0787	1.0819	3.1837	2.2411	3.3015	3.0373		4.1046	4.3376	2.7766	3.7858	3.7858
H8	2.0760	3.1839	1.0813	3.3170	2.2431	4.7538	4.1046		2.7475	5.4522	5.1288	5.1288
H9	3.2834	3.2792	2.1826	2.2676	1.0836	3.0212	4.3376	2.7475		4.0545	3.1207	3.1207
H10	4.0441	2.7186	4.3720	2.1492	3.5149	1.0958	2.7766	5.4522	4.0545		1.7728	1.7728
H11	4.3068	3.2769	4.1374	2.1551	2.9770	1.0969	3.7858	5.1288	3.1207	1.7728		1.7704
H12	4.3068	3.2769	4.1374	2.1551	2.9770	1.0969	3.7858	5.1288	3.1207	1.7728	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.343	O1	C2	H7	115.669
O1	C3	C5	110.743	O1	C3	H8	115.709
C2	O1	C3	106.232	C2	C4	C5	105.226
C2	C4	C6	127.567	C3	C5	C4	106.455
C3	C5	H9	126.492	C4	C2	H7	132.988
C4	C5	H9	127.053	C4	C6	H10	110.830
C4	C6	H11	111.233	C4	C6	H12	111.233
C5	C3	H8	133.548	C5	C4	C6	127.207
H10	C6	H11	107.893	H10	C6	H12	107.893
H11	C6	H12	107.603

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

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

States and conformations

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