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Geometry for C5H6O (3-Methylfuran) 1A' CS

1910171554
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 INChIKey=KJRRQXYWFQKJIP-UHFFFAOYSA-N

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7009 -1.4829 0.0000   -1.4737 -0.7200 0.0000
C2 -1.0940 -0.1650 0.0000   -0.1509 -1.0960 0.0000
C3 0.6676 -1.4882 0.0000   -1.4967 0.6483 0.0000
C4 0.0000 0.6939 0.0000   0.6938 0.0090 0.0000
C5 1.1688 -0.1931 0.0000   -0.2082 1.1662 0.0000
C6 -0.0047 2.2152 0.0000   2.2151 0.0239 0.0000
H7 -2.1687 0.0087 0.0000   0.0367 -2.1684 0.0000
H8 1.1411 -2.4696 0.0000   -2.4841 1.1091 0.0000
H9 2.2177 0.1011 0.0000   0.0725 2.2188 0.0000
H10 -1.0331 2.6129 0.0000   2.6260 -0.9993 0.0000
H11 0.5119 2.6169 0.8898   2.6101 0.5456 0.8898
H12 0.5119 2.6169 -0.8898   2.6101 0.5456 -0.8898
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3752 1.3685 2.2868 2.2714 3.7630 2.0927 2.0896 3.3207 4.1092 4.3670 4.3670
C2 1.3752 2.2031 1.3908 2.2629 2.6176 1.0887 3.2104 3.3223 2.7786 3.3331 3.3331
C3 1.3685 2.2031 2.2819 1.3887 3.7639 3.2071 1.0896 2.2201 4.4398 4.2033 4.2033
C4 2.2868 1.3908 2.2819 1.4673 1.5213 2.2744 3.3629 2.2955 2.1795 2.1799 2.1799
C5 2.2714 2.2629 1.3887 1.4673 2.6790 3.3436 2.2766 1.0894 3.5669 3.0198 3.0198
C6 3.7630 2.6176 3.7639 1.5213 2.6790 3.0906 4.8228 3.0673 1.1027 1.1045 1.1045
H7 2.0927 1.0887 3.2071 2.2744 3.3436 3.0906 4.1348 4.3874 2.8410 3.8445 3.8445
H8 2.0896 3.2104 1.0896 3.3629 2.2766 4.8228 4.1348 2.7870 5.5280 5.2019 5.2019
H9 3.3207 3.3223 2.2201 2.2955 1.0894 3.0673 4.3874 2.7870 4.1081 3.1671 3.1671
H10 4.1092 2.7786 4.4398 2.1795 3.5669 1.1027 2.8410 5.5280 4.1081 1.7829 1.7829
H11 4.3670 3.3331 4.2033 2.1799 3.0198 1.1045 3.8445 5.2019 3.1671 1.7829 1.7796
H12 4.3670 3.3331 4.2033 2.1799 3.0198 1.1045 3.8445 5.2019 3.1671 1.7829 1.7796
Maximum atom distance is 5.5280Å between atoms H8 and H10.
picture of 3-Methylfuran
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 111.528 O1 C3 C5 110.934
C2 O1 C3 106.832 C2 C4 C5 104.670
C2 C4 C6 127.959 C3 C5 C4 106.036
C5 C4 C6 127.371
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.790 O1 C3 H8 115.982
C3 C5 H9 126.829 C4 C2 H7 132.682
C4 C5 H9 127.135 C4 C6 H10 111.320
C4 C6 H11 111.238 C4 C6 H12 111.238
C5 C3 H8 133.083 H10 C6 H11 107.760
H10 C6 H12 107.760 H11 C6 H12 107.336

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.