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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

B3PW91/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2428 -0.2910 0.0000   -0.6516 1.0975 0.0000
C2 1.0565 -1.6251 0.0000   -1.8677 0.5183 0.0000
C3 -0.2790 -1.9328 0.0000   -1.7592 -0.8479 0.0000
C4 0.0000 0.2880 0.0000   0.2747 0.0867 0.0000
C5 -0.9666 -0.6892 0.0000   -0.3662 -1.1293 0.0000
C6 -0.0491 1.7420 0.0000   1.6760 0.4776 0.0000
O7 -1.0836 2.3831 0.0000   2.5988 -0.3160 0.0000
H8 1.9540 -2.2327 0.0000   -2.7174 1.1912 0.0000
H9 -0.7082 -2.9289 0.0000   -2.5799 -1.5571 0.0000
H10 -2.0364 -0.5121 0.0000   0.1247 -2.0961 0.0000
H11 0.9473 2.2389 0.0000   1.8499 1.5773 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3471 2.2387 1.3710 2.2450 2.4087 3.5444 2.0679 3.2811 3.2866 2.5471
C2 1.3471 1.3705 2.1855 2.2291 3.5439 4.5438 1.0838 2.1941 3.2871 3.8655
C3 2.2387 1.3705 2.2383 1.4211 3.6820 4.3903 2.2531 1.0846 2.2599 4.3482
C4 1.3710 2.1855 2.2383 1.3746 1.4548 2.3587 3.1894 3.2940 2.1880 2.1687
C5 2.2450 2.2291 1.4211 1.3746 2.5986 3.0745 3.3034 2.2546 1.0844 3.4981
C6 2.4087 3.5439 3.6820 1.4548 2.5986 1.2171 4.4509 4.7172 3.0051 1.1133
O7 3.5444 4.5438 4.3903 2.3587 3.0745 1.2171 5.5257 5.3253 3.0480 2.0360
H8 2.0679 1.0838 2.2531 3.1894 3.3034 4.4509 5.5257 2.7518 4.3456 4.5836
H9 3.2811 2.1941 1.0846 3.2940 2.2546 4.7172 5.3253 2.7518 2.7578 5.4265
H10 3.2866 3.2871 2.2599 2.1880 1.0844 3.0051 3.0480 4.3456 2.7578 4.0584
H11 2.5471 3.8655 4.3482 2.1687 3.4981 1.1133 2.0360 4.5836 5.4265 4.0584
Maximum atom distance is 5.5257Å 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 110.925 O1 C4 C5 109.707
O1 C4 C6 116.913 C2 O1 C4 107.032
C2 C3 C5 105.962 C3 C5 C4 106.374
C4 C6 O7 123.718 C5 C4 C6 133.380
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.151 C2 C3 H9 126.287
C3 C2 H8 132.925 C3 C5 H10 128.338
C4 C5 H10 125.288 C4 C6 H11 114.575
C5 C3 H9 127.751 O7 C6 H11 121.707

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