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Geometry for C5H4O2 (furfural) 1A' OCCO trans

1910171554
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H INChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N

wB97X-D/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2494 -0.2565 0.0000   0.1505 1.2665 0.0000
C2 1.0966 -1.5899 0.0000   -1.1631 1.5419 0.0000
C3 -0.2203 -1.9312 0.0000   -1.9021 0.3998 0.0000
C4 0.0000 0.2844 0.0000   0.2699 -0.0897 0.0000
C5 -0.9380 -0.7046 0.0000   -0.9644 -0.6680 0.0000
C6 -0.1049 1.7389 0.0000   1.6171 -0.6478 0.0000
O7 -1.1552 2.3307 0.0000   1.8476 -1.8311 0.0000
H8 2.0078 -2.1663 0.0000   -1.4227 2.5884 0.0000
H9 -0.6236 -2.9319 0.0000   -2.9789 0.3326 0.0000
H10 -2.0060 -0.5519 0.0000   -1.1563 -1.7297 0.0000
H11 0.8673 2.2715 0.0000   2.4291 0.1069 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3422 2.2281 1.3614 2.2328 2.4115 3.5320 2.0549 3.2659 3.2688 2.5566
C2 1.3422 1.3603 2.1715 2.2188 3.5390 4.5212 1.0782 2.1817 3.2716 3.8682
C3 2.2281 1.3603 2.2265 1.4211 3.6719 4.3632 2.2405 1.0789 2.2564 4.3411
C4 1.3614 2.1715 2.2265 1.3630 1.4583 2.3499 3.1681 3.2761 2.1734 2.1681
C5 2.2328 2.2188 1.4211 1.3630 2.5816 3.0431 3.2885 2.2493 1.0789 3.4808
C6 2.4115 3.5390 3.6719 1.4583 2.5816 1.2056 4.4400 4.6994 2.9770 1.1085
O7 3.5320 4.5212 4.3632 2.3499 3.0431 1.2056 5.4979 5.2893 3.0056 2.0234
H8 2.0549 1.0782 2.2405 3.1681 3.2885 4.4400 5.4979 2.7405 4.3263 4.5819
H9 3.2659 2.1817 1.0789 3.2761 2.2493 4.6994 5.2893 2.7405 2.7523 5.4127
H10 3.2688 3.2716 2.2564 2.1734 1.0789 2.9770 3.0056 4.3263 2.7523 4.0284
H11 2.5566 3.8682 4.3411 2.1681 3.4808 1.1085 2.0234 4.5819 5.4127 4.0284
Maximum atom distance is 5.4979Å between atoms O7 and H8.
picture of furfural
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 111.065 O1 C4 C5 110.077
O1 C4 C6 117.530 C2 O1 C4 106.868
C2 C3 C5 105.805 C3 C5 C4 106.185
C4 C6 O7 123.524 C5 C4 C6 132.393
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.774 C2 C3 H9 126.478
C3 C2 H8 133.161 C3 C5 H10 128.468
C4 C5 H10 125.347 C4 C6 H11 114.590
C5 C3 H9 127.717 O7 C6 H11 121.886

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