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	hartrees
Energy at 0K	-268.576723
Energy at 298.15K	-268.583375
HF Energy	-267.682574
Nuclear repulsion energy	219.686274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3137	1.00
2	A'	3301	3127	1.29
3	A'	3275	3103	1.28
4	A'	3150	2984	18.63
5	A'	3060	2899	32.97
6	A'	1686	1597	0.53
7	A'	1579	1496	18.61
8	A'	1500	1421	5.37
9	A'	1437	1362	3.24
10	A'	1421	1346	1.22
11	A'	1299	1230	5.75
12	A'	1269	1203	1.31
13	A'	1231	1166	23.77
14	A'	1105	1047	16.19
15	A'	1064	1008	22.14
16	A'	1020	966	3.00
17	A'	978	926	2.02
18	A'	893	846	21.78
19	A'	645	611	2.47
20	A'	314	298	0.81
21	A"	3132	2967	19.80
22	A"	1483	1405	5.07
23	A"	1065	1009	0.84
24	A"	854	809	0.45
25	A"	796	754	49.16
26	A"	750	710	6.23
27	A"	616	583	8.04
28	A"	611	579	11.87
29	A"	264	250	2.94
30	A"	132	125	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.699	-1.470	0.000
C2	-1.081	-0.156	0.000
C3	0.665	-1.471	0.000
C4	0.000	0.685	0.000
C5	1.158	-0.194	0.000
C6	-0.005	2.191	0.000
H7	-2.155	0.026	0.000
H8	1.140	-2.451	0.000
H9	2.209	0.095	0.000
H10	-1.038	2.582	0.000
H11	0.510	2.591	0.892
H12	0.510	2.591	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3684	1.3641	2.2654	2.2528	3.7261	2.0879	2.0845	3.3030	4.0659	4.3305	4.3305
C2	1.3684		2.1858	1.3698	2.2392	2.5818	1.0892	3.1937	3.3002	2.7382	3.2980	3.2980
C3	1.3641	2.1858		2.2558	1.3683	3.7224	3.1929	1.0890	2.1995	4.3956	4.1618	4.1618
C4	2.2654	1.3698	2.2558		1.4534	1.5061	2.2535	3.3362	2.2866	2.1621	2.1658	2.1658
C5	2.2528	2.2392	1.3683	1.4534		2.6534	3.3201	2.2564	1.0909	3.5389	2.9957	2.9957
C6	3.7261	2.5818	3.7224	1.5061	2.6534		3.0507	4.7806	3.0489	1.1037	1.1052	1.1052
H7	2.0879	1.0892	3.1929	2.2535	3.3201	3.0507		4.1225	4.3650	2.7890	3.8051	3.8051
H8	2.0845	3.1937	1.0890	3.3362	2.2564	4.7806	4.1225		2.7612	5.4833	5.1588	5.1588
H9	3.3030	3.3002	2.1995	2.2866	1.0909	3.0489	4.3650	2.7612		4.0895	3.1484	3.1484
H10	4.0659	2.7382	4.3956	2.1621	3.5389	1.1037	2.7890	5.4833	4.0895		1.7863	1.7863
H11	4.3305	3.2980	4.1618	2.1658	2.9957	1.1052	3.8051	5.1588	3.1484	1.7863		1.7835
H12	4.3305	3.2980	4.1618	2.1658	2.9957	1.1052	3.8051	5.1588	3.1484	1.7863	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.653	O1	C2	H7	115.862
O1	C3	C5	111.072	O1	C3	H8	115.913
C2	O1	C3	106.247	C2	C4	C5	104.919
C2	C4	C6	127.667	C3	C5	C4	106.109
C3	C5	H9	126.495	C4	C2	H7	132.486
C4	C5	H9	127.396	C4	C6	H10	110.943
C4	C6	H11	111.150	C4	C6	H12	111.150
C5	C3	H8	133.015	C5	C4	C6	127.414
H10	C6	H11	107.931	H10	C6	H12	107.931
H11	C6	H12	107.581

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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