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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

HF/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7032 -1.4388 0.0000   -1.4167 -0.7467 0.0000
C2 -1.0718 -0.1380 0.0000   -0.1053 -1.0755 0.0000
C3 0.6393 -1.4646 0.0000   -1.4833 0.5944 0.0000
C4 0.0000 0.6734 0.0000   0.6730 0.0205 0.0000
C5 1.1421 -0.2187 0.0000   -0.2533 1.1349 0.0000
C6 0.0211 2.1727 0.0000   2.1711 0.0872 0.0000
H7 -2.1279 0.0579 0.0000   0.1226 -2.1251 0.0000
H8 1.1013 -2.4343 0.0000   -2.4666 1.0267 0.0000
H9 2.1845 0.0494 0.0000   -0.0171 2.1850 0.0000
H10 -0.9909 2.5748 0.0000   2.6038 -0.9121 0.0000
H11 0.5374 2.5566 0.8809   2.5390 0.6149 0.8809
H12 0.5374 2.5566 -0.8809   2.5390 0.6149 -0.8809
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3520 1.3428 2.2261 2.2122 3.6834 2.0663 2.0609 3.2486 4.0239 4.2753 4.2753
C2 1.3520 2.1651 1.3443 2.2154 2.5561 1.0741 3.1615 3.2617 2.7140 3.2598 3.2598
C3 1.3428 2.1651 2.2315 1.3436 3.6895 3.1583 1.0741 2.1633 4.3559 4.1178 4.1178
C4 2.2261 1.3443 2.2315 1.4492 1.4995 2.2151 3.2970 2.2719 2.1442 2.1474 2.1474
C5 2.2122 2.2154 1.3436 1.4492 2.6411 3.2816 2.2160 1.0763 3.5147 2.9738 2.9738
C6 3.6834 2.5561 3.6895 1.4995 2.6411 3.0151 4.7319 3.0313 1.0890 1.0909 1.0909
H7 2.0663 1.0741 3.1583 2.2151 3.2816 3.0151 4.0790 4.3124 2.7618 3.7581 3.7581
H8 2.0609 3.1615 1.0741 3.2970 2.2160 4.7319 4.0790 2.7096 5.4285 5.0993 5.0993
H9 3.2486 3.2617 2.1633 2.2719 1.0763 3.0313 4.3124 2.7096 4.0572 3.1265 3.1265
H10 4.0239 2.7140 4.3559 2.1442 3.5147 1.0890 2.7618 5.4285 4.0572 1.7641 1.7641
H11 4.2753 3.2598 4.1178 2.1474 2.9738 1.0909 3.7581 5.0993 3.1265 1.7641 1.7619
H12 4.2753 3.2598 4.1178 2.1474 2.9738 1.0909 3.7581 5.0993 3.1265 1.7641 1.7619
Maximum atom distance is 5.4285Å 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 111.305 O1 C3 C5 110.876
C2 O1 C3 106.922 C2 C4 C5 104.883
C2 C4 C6 127.932 C3 C5 C4 106.014
C5 C4 C6 127.185
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 116.328 O1 C3 H8 116.577
C3 C5 H9 126.400 C4 C2 H7 132.367
C4 C5 H9 127.586 C4 C6 H10 110.862
C4 C6 H11 111.009 C4 C6 H12 111.009
C5 C3 H8 132.548 H10 C6 H11 108.055
H10 C6 H12 108.055 H11 C6 H12 107.717

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