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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

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2514 -0.2659 0.0000   0.0932 1.2759 0.0000
C2 1.0874 -1.6024 0.0000   -1.2362 1.4906 0.0000
C3 -0.2397 -1.9335 0.0000   -1.9238 0.3083 0.0000
C4 0.0000 0.2887 0.0000   0.2773 -0.0804 0.0000
C5 -0.9474 -0.7039 0.0000   -0.9399 -0.7139 0.0000
C6 -0.0867 1.7398 0.0000   1.6468 -0.5678 0.0000
O7 -1.1393 2.3507 0.0000   1.9404 -1.7489 0.0000
H8 1.9951 -2.1883 0.0000   -1.5461 2.5256 0.0000
H9 -0.6519 -2.9331 0.0000   -2.9986 0.1907 0.0000
H10 -2.0169 -0.5471 0.0000   -1.0871 -1.7848 0.0000
H11 0.8956 2.2576 0.0000   2.4177 0.2315 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3466 2.2370 1.3688 2.2420 2.4110 3.5442 2.0613 3.2767 3.2804 2.5484
C2 1.3466 1.3677 2.1815 2.2244 3.5424 4.5371 1.0804 2.1900 3.2788 3.8648
C3 2.2370 1.3677 2.2351 1.4188 3.6765 4.3776 2.2493 1.0812 2.2541 4.3422
C4 1.3688 2.1815 2.2351 1.3722 1.4536 2.3557 3.1806 3.2871 2.1832 2.1630
C5 2.2420 2.2244 1.4188 1.3722 2.5908 3.0605 3.2958 2.2487 1.0809 3.4882
C6 2.4110 3.5424 3.6765 1.4536 2.5908 1.2170 4.4456 4.7069 2.9926 1.1105
O7 3.5442 4.5371 4.3776 2.3557 3.0605 1.2170 5.5160 5.3062 3.0277 2.0371
H8 2.0613 1.0804 2.2493 3.1806 3.2958 4.4456 5.5160 2.7498 4.3348 4.5799
H9 3.2767 2.1900 1.0812 3.2871 2.2487 4.7069 5.3062 2.7498 2.7489 5.4165
H10 3.2804 3.2788 2.2541 2.1832 1.0809 2.9926 3.0277 4.3348 2.7489 4.0434
H11 2.5484 3.8648 4.3422 2.1630 3.4882 1.1105 2.0371 4.5799 5.4165 4.0434
Maximum atom distance is 5.5160Å 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 111.003 O1 C4 C5 109.763
O1 C4 C6 117.322 C2 O1 C4 106.908
C2 C3 C5 105.914 C3 C5 C4 106.411
C4 C6 O7 123.546 C5 C4 C6 132.915
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.845 C2 C3 H9 126.422
C3 C2 H8 133.152 C3 C5 H10 128.263
C4 C5 H10 125.326 C4 C6 H11 114.378
C5 C3 H9 127.663 O7 C6 H11 122.076

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