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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

SVWN/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2421 -0.2602 0.0000   -0.6500 1.0900 0.0000
C2 1.0847 -1.5868 0.0000   -1.8533 0.5097 0.0000
C3 -0.2383 -1.9169 0.0000   -1.7352 -0.8488 0.0000
C4 0.0000 0.2895 0.0000   0.2737 0.0941 0.0000
C5 -0.9419 -0.7015 0.0000   -0.3571 -1.1188 0.0000
C6 -0.0871 1.7213 0.0000   1.6560 0.4775 0.0000
O7 -1.1351 2.3308 0.0000   2.5732 -0.3153 0.0000
H8 1.9958 -2.1783 0.0000   -2.7089 1.1788 0.0000
H9 -0.6487 -2.9224 0.0000   -2.5525 -1.5639 0.0000
H10 -2.0156 -0.5368 0.0000   0.1480 -2.0806 0.0000
H11 0.9075 2.2397 0.0000   1.8228 1.5866 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3359 2.2218 1.3583 2.2281 2.3860 3.5163 2.0608 3.2654 3.2695 2.5222
C2 1.3359 1.3636 2.1673 2.2115 3.5095 4.5028 1.0862 2.1883 3.2733 3.8306
C3 2.2218 1.3636 2.2192 1.4043 3.6413 4.3413 2.2493 1.0860 2.2502 4.3116
C4 1.3583 2.1673 2.2192 1.3672 1.4344 2.3357 3.1738 3.2767 2.1784 2.1510
C5 2.2281 2.2115 1.4043 1.3672 2.5692 3.0385 3.2879 2.2401 1.0863 3.4743
C6 2.3860 3.5095 3.6413 1.4344 2.5692 1.2124 4.4209 4.6775 2.9695 1.1216
O7 3.5163 4.5028 4.3413 2.3357 3.0385 1.2124 5.4894 5.2757 2.9997 2.0446
H8 2.0608 1.0862 2.2493 3.1738 3.2879 4.4209 5.4894 2.7472 4.3342 4.5500
H9 3.2654 2.1883 1.0860 3.2767 2.2401 4.6775 5.2757 2.7472 2.7495 5.3916
H10 3.2695 3.2733 2.2502 2.1784 1.0863 2.9695 2.9997 4.3342 2.7495 4.0316
H11 2.5222 3.8306 4.3116 2.1510 3.4743 1.1216 2.0446 4.5500 5.3916 4.0316
Maximum atom distance is 5.4894Å 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 110.777 O1 C4 C5 109.673
O1 C4 C6 117.350 C2 O1 C4 107.103
C2 C3 C5 106.055 C3 C5 C4 106.393
C4 C6 O7 123.663 C5 C4 C6 132.977
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.225 C2 C3 H9 126.213
C3 C2 H8 132.998 C3 C5 H10 128.788
C4 C5 H10 124.819 C4 C6 H11 114.052
C5 C3 H9 127.732 O7 C6 H11 122.286

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