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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

CCD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2512 -0.2674 0.0000   0.1763 1.2673 0.0000
C2 1.0797 -1.6158 0.0000   -1.1496 1.5668 0.0000
C3 -0.2441 -1.9360 0.0000   -1.9029 0.4321 0.0000
C4 0.0000 0.2832 0.0000   0.2662 -0.0968 0.0000
C5 -0.9527 -0.6945 0.0000   -0.9782 -0.6581 0.0000
C6 -0.0762 1.7483 0.0000   1.6170 -0.6689 0.0000
O7 -1.1312 2.3537 0.0000   1.8255 -1.8673 0.0000
H8 1.9795 -2.2043 0.0000   -1.3952 2.6136 0.0000
H9 -0.6597 -2.9285 0.0000   -2.9777 0.3807 0.0000
H10 -2.0166 -0.5335 0.0000   -1.1905 -1.7129 0.0000
H11 0.8961 2.2645 0.0000   2.4344 0.0684 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3593 2.2406 1.3670 2.2449 2.4134 3.5420 2.0694 3.2762 3.2786 2.5566
C2 1.3593 1.3620 2.1845 2.2315 3.5571 4.5437 1.0752 2.1792 3.2800 3.8846
C3 2.2406 1.3620 2.2326 1.4295 3.6881 4.3805 2.2398 1.0760 2.2602 4.3525
C4 1.3670 2.1845 2.2326 1.3651 1.4670 2.3593 3.1791 3.2788 2.1757 2.1745
C5 2.2449 2.2315 1.4295 1.3651 2.5952 3.0534 3.2981 2.2532 1.0760 3.4890
C6 2.4134 3.5571 3.6881 1.4670 2.5952 1.2164 4.4552 4.7130 2.9953 1.1008
O7 3.5420 4.5437 4.3805 2.3593 3.0534 1.2164 5.5183 5.3032 3.0199 2.0292
H8 2.0694 1.0752 2.2398 3.1791 3.2981 4.4552 5.5183 2.7368 4.3313 4.5983
H9 3.2762 2.1792 1.0760 3.2788 2.2532 4.7130 5.3032 2.7368 2.7527 5.4211
H10 3.2786 3.2800 2.2602 2.1757 1.0760 2.9953 3.0199 4.3313 2.7527 4.0389
H11 2.5566 3.8846 4.3525 2.1745 3.4890 1.1008 2.0292 4.5983 5.4211 4.0389
Maximum atom distance is 5.5183Å 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 110.846 O1 C4 C5 110.506
O1 C4 C6 116.728 C2 O1 C4 106.503
C2 C3 C5 106.116 C3 C5 C4 106.028
C4 C6 O7 122.826 C5 C4 C6 132.766
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.937 C2 C3 H9 126.316
C3 C2 H8 133.217 C3 C5 H10 128.315
C4 C5 H10 125.657 C4 C6 H11 114.991
C5 C3 H9 127.567 O7 C6 H11 122.183

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