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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

mPW1PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2550 -0.2450 0.0000   -0.6571 1.0969 0.0000
C2 1.1127 -1.5814 0.0000   -1.8655 0.5088 0.0000
C3 -0.2087 -1.9346 0.0000   -1.7484 -0.8540 0.0000
C4 0.0000 0.2882 0.0000   0.2710 0.0980 0.0000
C5 -0.9353 -0.7146 0.0000   -0.3541 -1.1225 0.0000
C6 -0.1174 1.7377 0.0000   1.6742 0.4803 0.0000
O7 -1.1784 2.3231 0.0000   2.5853 -0.3184 0.0000
H8 2.0325 -2.1564 0.0000   -2.7190 1.1784 0.0000
H9 -0.6046 -2.9451 0.0000   -2.5642 -1.5698 0.0000
H10 -2.0104 -0.5687 0.0000   0.1486 -2.0840 0.0000
H11 0.8616 2.2740 0.0000   1.8456 1.5834 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3439 2.2354 1.3635 2.2400 2.4114 3.5378 2.0635 3.2785 3.2813 2.5495
C2 1.3439 1.3679 2.1756 2.2238 3.5397 4.5270 1.0848 2.1929 3.2832 3.8635
C3 2.2354 1.3679 2.2325 1.4199 3.6735 4.3667 2.2522 1.0853 2.2609 4.3425
C4 1.3635 2.1756 2.2325 1.3712 1.4543 2.3515 3.1792 3.2893 2.1853 2.1647
C5 2.2400 2.2238 1.4199 1.3712 2.5851 3.0474 3.2995 2.2549 1.0850 3.4872
C6 2.4114 3.5397 3.6735 1.4543 2.5851 1.2117 4.4483 4.7081 2.9837 1.1163
O7 3.5378 4.5270 4.3667 2.3515 3.0474 1.2117 5.5114 5.2994 3.0091 2.0406
H8 2.0635 1.0848 2.2522 3.1792 3.2995 4.4483 5.5114 2.7525 4.3435 4.5825
H9 3.2785 2.1929 1.0853 3.2893 2.2549 4.7081 5.2994 2.7525 2.7611 5.4211
H10 3.2813 3.2832 2.2609 2.1853 1.0850 2.9837 3.0091 4.3435 2.7611 4.0409
H11 2.5495 3.8635 4.3425 2.1647 3.4872 1.1163 2.0406 4.5825 5.4211 4.0409
Maximum atom distance is 5.5114Å 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 111.042 O1 C4 C5 109.987
O1 C4 C6 117.650 C2 O1 C4 106.942
C2 C3 C5 105.809 C3 C5 C4 106.221
C4 C6 O7 123.519 C5 C4 C6 132.364
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.938 C2 C3 H9 126.356
C3 C2 H8 133.020 C3 C5 H10 128.505
C4 C5 H10 125.274 C4 C6 H11 114.078
C5 C3 H9 127.835 O7 C6 H11 122.404

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