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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

B2PLYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2441 -0.2945 0.0000   -0.6531 1.0991 0.0000
C2 1.0481 -1.6335 0.0000   -1.8722 0.5116 0.0000
C3 -0.2839 -1.9280 0.0000   -1.7548 -0.8474 0.0000
C4 0.0000 0.2876 0.0000   0.2745 0.0860 0.0000
C5 -0.9653 -0.6825 0.0000   -0.3626 -1.1252 0.0000
C6 -0.0446 1.7408 0.0000   1.6745 0.4780 0.0000
O7 -1.0771 2.3843 0.0000   2.5973 -0.3148 0.0000
H8 1.9366 -2.2389 0.0000   -2.7156 1.1784 0.0000
H9 -0.7172 -2.9129 0.0000   -2.5652 -1.5555 0.0000
H10 -2.0265 -0.5040 0.0000   0.1251 -2.0845 0.0000
H11 0.9450 2.2303 0.0000   1.8457 1.5687 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3533 2.2368 1.3736 2.2432 2.4090 3.5446 2.0641 3.2716 3.2773 2.5425
C2 1.3533 1.3641 2.1885 2.2266 3.5469 4.5453 1.0752 2.1801 3.2755 3.8652
C3 2.2368 1.3641 2.2337 1.4196 3.6766 4.3846 2.2421 1.0761 2.2504 4.3361
C4 1.3736 2.1885 2.2337 1.3685 1.4539 2.3572 3.1834 3.2799 2.1756 2.1603
C5 2.2432 2.2266 1.4196 1.3685 2.5924 3.0689 3.2929 2.2442 1.0761 3.4833
C6 2.4090 3.5469 3.6766 1.4539 2.5924 1.2166 4.4457 4.7021 2.9945 1.1040
O7 3.5446 4.5453 4.3846 2.3572 3.0689 1.2166 5.5188 5.3095 3.0404 2.0279
H8 2.0641 1.0752 2.2421 3.1834 3.2929 4.4457 5.5188 2.7380 4.3262 4.5780
H9 3.2716 2.1801 1.0761 3.2799 2.2442 4.7021 5.3095 2.7380 2.7418 5.4052
H10 3.2773 3.2755 2.2504 2.1756 1.0761 2.9945 3.0404 4.3262 2.7418 4.0381
H11 2.5425 3.8652 4.3361 2.1603 3.4833 1.1040 2.0279 4.5780 5.4052 4.0381
Maximum atom distance is 5.5188Å 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 110.793 O1 C4 C5 109.781
O1 C4 C6 116.833 C2 O1 C4 106.745
C2 C3 C5 106.218 C3 C5 C4 106.462
C4 C6 O7 123.692 C5 C4 C6 133.386
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.942 C2 C3 H9 126.209
C3 C2 H8 133.265 C3 C5 H10 128.232
C4 C5 H10 125.306 C4 C6 H11 114.559
C5 C3 H9 127.572 O7 C6 H11 121.748

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