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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

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2486 -0.2829 0.0000   0.0825 1.2776 0.0000
C2 1.0642 -1.6197 0.0000   -1.2518 1.4796 0.0000
C3 -0.2680 -1.9325 0.0000   -1.9292 0.2906 0.0000
C4 0.0000 0.2894 0.0000   0.2776 -0.0820 0.0000
C5 -0.9596 -0.6927 0.0000   -0.9362 -0.7240 0.0000
C6 -0.0617 1.7411 0.0000   1.6523 -0.5525 0.0000
O7 -1.1024 2.3716 0.0000   1.9620 -1.7293 0.0000
H8 1.9648 -2.2133 0.0000   -1.5658 2.5114 0.0000
H9 -0.6915 -2.9251 0.0000   -3.0011 0.1657 0.0000
H10 -2.0249 -0.5221 0.0000   -1.0745 -1.7940 0.0000
H11 0.9320 2.2368 0.0000   2.4092 0.2600 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3495 2.2408 1.3735 2.2459 2.4111 3.5459 2.0590 3.2780 3.2823 2.5395
C2 1.3495 1.3684 2.1857 2.2260 3.5444 4.5415 1.0786 2.1878 3.2784 3.8588
C3 2.2408 1.3684 2.2380 1.4197 3.6794 4.3842 2.2504 1.0792 2.2530 4.3386
C4 1.3735 2.1857 2.2380 1.3731 1.4530 2.3560 3.1818 3.2880 2.1815 2.1589
C5 2.2459 2.2260 1.4197 1.3731 2.5942 3.0676 3.2961 2.2484 1.0789 3.4872
C6 2.4111 3.5444 3.6794 1.4530 2.5942 1.2168 4.4434 4.7085 2.9961 1.1104
O7 3.5459 4.5415 4.3842 2.3560 3.0676 1.2168 5.5162 5.3126 3.0372 2.0389
H8 2.0590 1.0786 2.2504 3.1818 3.2961 4.4434 5.5162 2.7500 4.3334 4.5684
H9 3.2780 2.1878 1.0792 3.2880 2.2484 4.7085 5.3126 2.7500 2.7481 5.4112
H10 3.2823 3.2784 2.2530 2.1815 1.0789 2.9961 3.0372 4.3334 2.7481 4.0442
H11 2.5395 3.8588 4.3386 2.1589 3.4872 1.1104 2.0389 4.5684 5.4112 4.0442
Maximum atom distance is 5.5162Å 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 111.066 O1 C4 C5 109.712
O1 C4 C6 117.056 C2 O1 C4 106.770
C2 C3 C5 105.943 C3 C5 C4 106.509
C4 C6 O7 123.639 C5 C4 C6 133.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.534 C2 C3 H9 126.320
C3 C2 H8 133.400 C3 C5 H10 128.252
C4 C5 H10 125.239 C4 C6 H11 114.082
C5 C3 H9 127.737 O7 C6 H11 122.279

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