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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

PBEPBEultrafine/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2549 -0.2953 0.0000   0.0848 1.2864 0.0000
C2 1.0583 -1.6406 0.0000   -1.2592 1.4920 0.0000
C3 -0.2899 -1.9421 0.0000   -1.9419 0.2909 0.0000
C4 0.0000 0.2933 0.0000   0.2805 -0.0858 0.0000
C5 -0.9749 -0.6928 0.0000   -0.9477 -0.7296 0.0000
C6 -0.0428 1.7497 0.0000   1.6606 -0.5528 0.0000
O7 -1.0865 2.4023 0.0000   1.9794 -1.7418 0.0000
H8 1.9613 -2.2533 0.0000   -1.5809 2.5347 0.0000
H9 -0.7266 -2.9430 0.0000   -3.0268 0.1662 0.0000
H10 -2.0515 -0.5113 0.0000   -1.0890 -1.8122 0.0000
H11 0.9654 2.2452 0.0000   2.4294 0.2663 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3596 2.2580 1.3861 2.2650 2.4220 3.5720 2.0815 3.3071 3.3135 2.5569
C2 1.3596 1.3815 2.2045 2.2433 3.5646 4.5766 1.0912 2.2096 3.3085 3.8869
C3 2.2580 1.3815 2.2541 1.4248 3.7000 4.4168 2.2726 1.0921 2.2695 4.3714
C4 1.3861 2.2045 2.2541 1.3867 1.4570 2.3724 3.2143 3.3169 2.2036 2.1776
C5 2.2650 2.2433 1.4248 1.3867 2.6143 3.0971 3.3252 2.2640 1.0918 3.5209
C6 2.4220 3.5646 3.7000 1.4570 2.6143 1.2310 4.4766 4.7423 3.0244 1.1234
O7 3.5720 4.5766 4.4168 2.3724 3.0971 1.2310 5.5645 5.3575 3.0692 2.0579
H8 2.0815 1.0912 2.2726 3.2143 3.3252 4.4766 5.5645 2.7750 4.3746 4.6074
H9 3.3071 2.2096 1.0921 3.3169 2.2640 4.7423 5.3575 2.7750 2.7693 5.4572
H10 3.3135 3.3085 2.2695 2.2036 1.0918 3.0244 3.0692 4.3746 2.7693 4.0865
H11 2.5569 3.8869 4.3714 2.1776 3.5209 1.1234 2.0579 4.6074 5.4572 4.0865
Maximum atom distance is 5.5645Å 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 110.920 O1 C4 C5 109.547
O1 C4 C6 116.812 C2 O1 C4 106.814
C2 C3 C5 106.132 C3 C5 C4 106.587
C4 C6 O7 123.703 C5 C4 C6 133.641
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.845 C2 C3 H9 126.177
C3 C2 H8 133.235 C3 C5 H10 128.307
C4 C5 H10 125.106 C4 C6 H11 114.491
C5 C3 H9 127.691 O7 C6 H11 121.807

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