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	hartrees
Energy at 0K	-268.577379
Energy at 298.15K	-268.583868
HF Energy	-267.660690
Nuclear repulsion energy	220.201235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3291	3194
2	A'	3279	3183
3	A'	3250	3154
4	A'	3130	3039
5	A'	3049	2960
6	A'	1673	1624
7	A'	1567	1521
8	A'	1544	1498
9	A'	1463	1421
10	A'	1433	1391
11	A'	1299	1261
12	A'	1283	1246
13	A'	1227	1192
14	A'	1111	1078
15	A'	1062	1031
16	A'	1031	1001
17	A'	983	954
18	A'	887	861
19	A'	644	625
20	A'	317	308
21	A"	3115	3023
22	A"	1527	1482
23	A"	1080	1048
24	A"	777	754
25	A"	747	725
26	A"	692	672
27	A"	604	587
28	A"	576	559
29	A"	258	250
30	A"	118	114

Atom	x (Å)	y (Å)	z (Å)
O1	-0.701	-1.468	0.000
C2	-1.083	-0.149	0.000
C3	0.669	-1.467	0.000
C4	0.000	0.681	0.000
C5	1.150	-0.193	0.000
C6	0.001	2.182	0.000
H7	-2.152	0.029	0.000
H8	1.137	-2.444	0.000
H9	2.195	0.103	0.000
H10	-1.024	2.572	0.000
H11	0.514	2.579	0.886
H12	0.514	2.579	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3732	1.3701	2.2606	2.2480	3.7166	2.0842	2.0811	3.2944	4.0532	4.3176	4.3176
C2	1.3732		2.1924	1.3644	2.2336	2.5704	1.0837	3.1928	3.2872	2.7219	3.2830	3.2830
C3	1.3701	2.1924		2.2499	1.3621	3.7093	3.1928	1.0830	2.1892	4.3799	4.1449	4.1449
C4	2.2606	1.3644	2.2499		1.4446	1.5006	2.2488	3.3252	2.2696	2.1507	2.1570	2.1570
C5	2.2480	2.2336	1.3621	1.4446		2.6378	3.3096	2.2508	1.0855	3.5177	2.9788	2.9788
C6	3.7166	2.5704	3.7093	1.5006	2.6378		3.0452	4.7626	3.0219	1.0974	1.0985	1.0985
H7	2.0842	1.0837	3.1928	2.2488	3.3096	3.0452		4.1144	4.3473	2.7828	3.7948	3.7948
H8	2.0811	3.1928	1.0830	3.3252	2.2508	4.7626	4.1144		2.7573	5.4617	5.1381	5.1381
H9	3.2944	3.2872	2.1892	2.2696	1.0855	3.0219	4.3473	2.7573		4.0569	3.1210	3.1210
H10	4.0532	2.7219	4.3799	2.1507	3.5177	1.0974	2.7828	5.4617	4.0569		1.7755	1.7755
H11	4.3176	3.2830	4.1449	2.1570	2.9788	1.0985	3.7948	5.1381	3.1210	1.7755		1.7727
H12	4.3176	3.2830	4.1449	2.1570	2.9788	1.0985	3.7948	5.1381	3.1210	1.7755	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.328	O1	C2	H7	115.555
O1	C3	C5	110.731	O1	C3	H8	115.573
C2	O1	C3	106.101	C2	C4	C5	105.305
C2	C4	C6	127.522	C3	C5	C4	106.535
C3	C5	H9	126.500	C4	C2	H7	133.118
C4	C5	H9	126.965	C4	C6	H10	110.803
C4	C6	H11	111.236	C4	C6	H12	111.236
C5	C3	H8	133.696	C5	C4	C6	127.173
H10	C6	H11	107.912	H10	C6	H12	107.912
H11	C6	H12	107.587

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

using model chemistry: CCSD(T)=FULL/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H6O (3-Methylfuran)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

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