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	hartrees
Energy at 0K	-266.777245
Energy at 298.15K	-266.783789
HF Energy	-266.167077
Nuclear repulsion energy	217.127442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3182	1.06
2	A'	3270	3169	0.73
3	A'	3232	3132	1.31
4	A'	3088	2993	16.23
5	A'	3024	2931	21.65
6	A'	1629	1579	1.29
7	A'	1572	1524	5.92
8	A'	1515	1468	8.87
9	A'	1481	1435	1.20
10	A'	1379	1336	9.53
11	A'	1278	1239	0.08
12	A'	1244	1205	0.75
13	A'	1170	1134	16.05
14	A'	1059	1026	8.24
15	A'	1047	1014	5.52
16	A'	1003	972	12.69
17	A'	961	931	1.06
18	A'	867	840	32.96
19	A'	622	603	2.96
20	A'	322	313	0.83
21	A"	3079	2984	19.49
22	A"	1566	1518	5.71
23	A"	1113	1078	2.92
24	A"	840	814	3.48
25	A"	771	747	54.70
26	A"	740	717	10.99
27	A"	604	585	0.11
28	A"	591	573	28.38
29	A"	253	245	2.65
30	A"	120	117	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.746	-1.483	0.000
C2	-1.110	-0.109	0.000
C3	0.671	-1.495	0.000
C4	0.000	0.686	0.000
C5	1.157	-0.220	0.000
C6	0.052	2.204	0.000
H7	-2.171	0.094	0.000
H8	1.130	-2.473	0.000
H9	2.200	0.076	0.000
H10	-0.965	2.621	0.000
H11	0.577	2.576	0.892
H12	0.577	2.576	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4211	1.4177	2.2943	2.2846	3.7719	2.1253	2.1212	3.3329	4.1103	4.3616	4.3616
C2	1.4211		2.2568	1.3656	2.2699	2.5881	1.0806	3.2561	3.3146	2.7345	3.2942	3.2942
C3	1.4177	2.2568		2.2826	1.3647	3.7502	3.2565	1.0798	2.1917	4.4300	4.1689	4.1689
C4	2.2943	1.3656	2.2826		1.4701	1.5179	2.2505	3.3552	2.2829	2.1624	2.1677	2.1677
C5	2.2846	2.2699	1.3647	1.4701		2.6638	3.3433	2.2529	1.0834	3.5468	2.9917	2.9917
C6	3.7719	2.5881	3.7502	1.5179	2.6638		3.0645	4.7989	3.0234	1.0997	1.1001	1.1001
H7	2.1253	1.0806	3.2565	2.2505	3.3433	3.0645		4.1814	4.3708	2.8003	3.8090	3.8090
H8	2.1212	3.2561	1.0798	3.3552	2.2529	4.7989	4.1814		2.7639	5.5082	5.1567	5.1567
H9	3.3329	3.3146	2.1917	2.2829	1.0834	3.0234	4.3708	2.7639		4.0619	3.1113	3.1113
H10	4.1103	2.7345	4.4300	2.1624	3.5468	1.0997	2.8003	5.5082	4.0619		1.7823	1.7823
H11	4.3616	3.2942	4.1689	2.1677	2.9917	1.1001	3.8090	5.1567	3.1113	1.7823		1.7837
H12	4.3616	3.2942	4.1689	2.1677	2.9917	1.1001	3.8090	5.1567	3.1113	1.7823	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.820	O1	C2	H7	115.661
O1	C3	C5	110.376	O1	C3	H8	115.620
C2	O1	C3	105.311	C2	C4	C5	106.293
C2	C4	C6	127.593	C3	C5	C4	107.200
C3	C5	H9	126.705	C4	C2	H7	133.520
C4	C5	H9	126.095	C4	C6	H10	110.381
C4	C6	H11	110.779	C4	C6	H12	110.779
C5	C3	H8	134.004	C5	C4	C6	126.114
H10	C6	H11	108.239	H10	C6	H12	108.239
H11	C6	H12	108.334

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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