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	hartrees
Energy at 0K	-268.625629
Energy at 298.15K	-268.632197
HF Energy	-267.681398
Nuclear repulsion energy	219.225193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3297	3175
2	A'	3286	3165
3	A'	3260	3140
4	A'	3140	3024
5	A'	3048	2936
6	A'	1655	1594
7	A'	1551	1494
8	A'	1492	1437
9	A'	1422	1370
10	A'	1406	1354
11	A'	1285	1238
12	A'	1255	1209
13	A'	1210	1165
14	A'	1092	1052
15	A'	1049	1010
16	A'	1009	972
17	A'	969	934
18	A'	882	849
19	A'	639	615
20	A'	310	299
21	A"	3122	3007
22	A"	1476	1421
23	A"	1055	1016
24	A"	824	793
25	A"	771	743
26	A"	723	696
27	A"	607	585
28	A"	599	577
29	A"	260	251
30	A"	125	120

Atom	x (Å)	y (Å)	z (Å)
O1	-0.697	-1.476	0.000
C2	-1.084	-0.160	0.000
C3	0.672	-1.472	0.000
C4	0.000	0.687	0.000
C5	1.160	-0.188	0.000
C6	-0.012	2.194	0.000
H7	-2.159	0.018	0.000
H8	1.149	-2.452	0.000
H9	2.212	0.106	0.000
H10	-1.047	2.579	0.000
H11	0.502	2.597	0.892
H12	0.502	2.597	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3722	1.3684	2.2729	2.2602	3.7333	2.0912	2.0877	3.3111	4.0708	4.3386	4.3386
C2	1.3722		2.1917	1.3755	2.2442	2.5861	1.0901	3.1997	3.3062	2.7395	3.3030	3.3030
C3	1.3684	2.1917		2.2611	1.3740	3.7289	3.1992	1.0897	2.2052	4.4007	4.1690	4.1690
C4	2.2729	1.3755	2.2611		1.4531	1.5066	2.2604	3.3424	2.2865	2.1625	2.1668	2.1668
C5	2.2602	2.2442	1.3740	1.4531		2.6543	3.3258	2.2637	1.0918	3.5395	2.9973	2.9973
C6	3.7333	2.5861	3.7289	1.5066	2.6543		3.0565	4.7881	3.0497	1.1043	1.1057	1.1057
H7	2.0912	1.0901	3.1992	2.2604	3.3258	3.0565		4.1288	4.3717	2.7922	3.8112	3.8112
H8	2.0877	3.1997	1.0897	3.3424	2.2637	4.7881	4.1288		2.7698	5.4893	5.1673	5.1673
H9	3.3111	3.3062	2.2052	2.2865	1.0918	3.0497	4.3717	2.7698		4.0904	3.1498	3.1498
H10	4.0708	2.7395	4.4007	2.1625	3.5395	1.1043	2.7922	5.4893	4.0904		1.7872	1.7872
H11	4.3386	3.3030	4.1690	2.1668	2.9973	1.1057	3.8112	5.1673	3.1498	1.7872		1.7843
H12	4.3386	3.3030	4.1690	2.1668	2.9973	1.1057	3.8112	5.1673	3.1498	1.7872	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.618	O1	C2	H7	115.801
O1	C3	C5	111.012	O1	C3	H8	115.814
C2	O1	C3	106.205	C2	C4	C5	104.976
C2	C4	C6	127.548	C3	C5	C4	106.190
C3	C5	H9	126.466	C4	C2	H7	132.581
C4	C5	H9	127.344	C4	C6	H10	110.902
C4	C6	H11	111.159	C4	C6	H12	111.159
C5	C3	H8	133.175	C5	C4	C6	127.476
H10	C6	H11	107.942	H10	C6	H12	107.942
H11	C6	H12	107.584

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

using model chemistry: CCSD(T)=FULL/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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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/cc-pVDZ

States and conformations

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