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	hartrees
Energy at 0K	-268.578640
Energy at 298.15K	-268.585283
HF Energy	-267.682397
Nuclear repulsion energy	219.580562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3176	1.00
2	A'	3299	3165	1.25
3	A'	3273	3140	1.39
4	A'	3148	3020	18.88
5	A'	3058	2934	33.38
6	A'	1685	1616	0.51
7	A'	1578	1514	17.96
8	A'	1500	1439	5.25
9	A'	1436	1378	3.15
10	A'	1420	1362	1.45
11	A'	1295	1243	5.19
12	A'	1268	1216	1.39
13	A'	1223	1173	23.05
14	A'	1101	1056	14.25
15	A'	1059	1016	23.59
16	A'	1019	977	2.57
17	A'	976	937	2.04
18	A'	891	854	21.90
19	A'	644	618	2.49
20	A'	314	301	0.81
21	A"	3130	3003	20.07
22	A"	1483	1422	5.03
23	A"	1065	1021	0.83
24	A"	853	818	0.39
25	A"	794	762	50.18
26	A"	748	717	5.69
27	A"	614	589	5.85
28	A"	610	585	13.82
29	A"	264	253	2.93
30	A"	132	127	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.700	-1.471	0.000
C2	-1.082	-0.155	0.000
C3	0.666	-1.471	0.000
C4	0.000	0.685	0.000
C5	1.158	-0.195	0.000
C6	-0.004	2.191	0.000
H7	-2.156	0.028	0.000
H8	1.140	-2.452	0.000
H9	2.210	0.095	0.000
H10	-1.036	2.583	0.000
H11	0.512	2.591	0.892
H12	0.512	2.591	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3704	1.3660	2.2670	2.2544	3.7278	2.0890	2.0855	3.3047	4.0678	4.3322	4.3322
C2	1.3704		2.1879	1.3697	2.2402	2.5818	1.0893	3.1958	3.3012	2.7381	3.2981	3.2981
C3	1.3660	2.1879		2.2567	1.3682	3.7233	3.1949	1.0891	2.1995	4.3969	4.1624	4.1624
C4	2.2670	1.3697	2.2567		1.4542	1.5062	2.2540	3.3374	2.2871	2.1624	2.1660	2.1660
C5	2.2544	2.2402	1.3682	1.4542		2.6539	3.3213	2.2569	1.0910	3.5397	2.9960	2.9960
C6	3.7278	2.5818	3.7233	1.5062	2.6539		3.0515	4.7818	3.0489	1.1039	1.1053	1.1053
H7	2.0890	1.0893	3.1949	2.2540	3.3213	3.0515		4.1244	4.3662	2.7900	3.8060	3.8060
H8	2.0855	3.1958	1.0891	3.3374	2.2569	4.7818	4.1244		2.7620	5.4848	5.1597	5.1597
H9	3.3047	3.3012	2.1995	2.2871	1.0910	3.0489	4.3662	2.7620		4.0897	3.1482	3.1482
H10	4.0678	2.7381	4.3969	2.1624	3.5397	1.1039	2.7900	5.4848	4.0897		1.7865	1.7865
H11	4.3322	3.2981	4.1624	2.1660	2.9960	1.1053	3.8060	5.1597	3.1482	1.7865		1.7836
H12	4.3322	3.2981	4.1624	2.1660	2.9960	1.1053	3.8060	5.1597	3.1482	1.7865	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.653	O1	C2	H7	115.801
O1	C3	C5	111.076	O1	C3	H8	115.849
C2	O1	C3	106.179	C2	C4	C5	104.952
C2	C4	C6	127.658	C3	C5	C4	106.139
C3	C5	H9	126.490	C4	C2	H7	132.545
C4	C5	H9	127.371	C4	C6	H10	110.944
C4	C6	H11	111.149	C4	C6	H12	111.149
C5	C3	H8	133.074	C5	C4	C6	127.390
H10	C6	H11	107.934	H10	C6	H12	107.934
H11	C6	H12	107.577

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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