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Geometry for C5H6O (2-methylfuran) 1A' CS

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

HF/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.0207 -0.2454 0.0000   -0.0723 1.0473 0.0000
C2 0.0000 0.6381 0.0000   0.6293 -0.1060 0.0000
C3 0.4899 -1.4870 0.0000   -1.3849 0.7301 0.0000
C4 -1.1758 -0.0174 0.0000   -0.2126 -1.1566 0.0000
C5 -0.8504 -1.4265 0.0000   -1.5480 -0.6015 0.0000
C6 0.3636 2.0831 0.0000   2.1146 0.0124 0.0000
H7 1.1851 -2.3051 0.0000   -2.0762 1.5516 0.0000
H8 -2.1535 0.4312 0.0000   0.0673 -2.1952 0.0000
H9 -1.5286 -2.2614 0.0000   -2.4839 -1.1316 0.0000
H10 -0.5393 2.6890 0.0000   2.5620 -0.9787 0.0000
H11 0.9533 2.3335 0.8825   2.4595 0.5523 0.8825
H12 0.9533 2.3335 -0.8825   2.4595 0.5523 -0.8825
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3500 1.3503 2.2083 2.2127 2.4194 2.0663 3.2454 3.2501 3.3233 2.7265 2.7265
C2 1.3500 2.1808 1.3462 2.2329 1.4900 3.1729 2.1634 3.2778 2.1206 2.1358 2.1358
C3 1.3503 2.1808 2.2212 1.3416 3.5723 1.0737 3.2659 2.1619 4.3009 3.9483 3.9483
C4 2.2083 1.3462 2.2212 1.4462 2.6043 3.2875 1.0756 2.2715 2.7803 3.2922 3.2922
C5 2.2127 2.2329 1.3416 1.4462 3.7136 2.2170 2.2691 1.0756 4.1272 4.2626 4.2626
C6 2.4194 1.4900 3.5723 2.6043 3.7136 4.4645 3.0108 4.7387 1.0874 1.0905 1.0905
H7 2.0663 3.1729 1.0737 3.2875 2.2170 4.4645 4.3166 2.7140 5.2835 4.7275 4.7275
H8 3.2454 2.1634 3.2659 1.0756 2.2691 3.0108 4.3166 2.7641 2.7755 3.7483 3.7483
H9 3.2501 3.2778 2.1619 2.2715 1.0756 4.7387 2.7140 2.7641 5.0483 5.2964 5.2964
H10 3.3233 2.1206 4.3009 2.7803 4.1272 1.0874 5.2835 2.7755 5.0483 1.7701 1.7701
H11 2.7265 2.1358 3.9483 3.2922 4.2626 1.0905 4.7275 3.7483 5.2964 1.7701 1.7650
H12 2.7265 2.1358 3.9483 3.2922 4.2626 1.0905 4.7275 3.7483 5.2964 1.7701 1.7650
Maximum atom distance is 5.2964Å between atoms H9 and H11.
picture of 2-methylfuran
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 109.979 O1 C2 C6 116.753
O1 C3 C5 110.566 C2 O1 C3 107.730
C2 C4 C5 106.136 C3 C5 C6 73.502
C4 C2 C6 133.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 116.495 C2 C4 H8 126.210
C2 C6 H10 109.735 C2 C6 H11 110.769
C2 C6 H12 110.769 C3 C5 H9 126.506
C4 C5 H9 127.905 C5 C3 H7 132.938
C5 C4 H8 127.654 H10 C6 H11 108.729
H10 C6 H12 108.729 H11 C6 H12 108.049

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