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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

PBE1PBE/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2948 -0.2131 0.0000   0.2213 1.2935 0.0000
C2 1.1632 -1.5908 0.0000   -1.1239 1.6188 0.0000
C3 -0.1598 -1.9398 0.0000   -1.8857 0.4822 0.0000
C4 0.0000 0.3040 0.0000   0.2874 -0.0993 0.0000
C5 -0.9069 -0.7213 0.0000   -0.9779 -0.6217 0.0000
C6 -0.1764 1.7372 0.0000   1.5844 -0.7338 0.0000
O7 -1.2763 2.2980 0.0000   1.7555 -1.9566 0.0000
H8 2.0795 -2.1534 0.0000   -1.3565 2.6686 0.0000
H9 -0.5544 -2.9416 0.0000   -2.9614 0.4363 0.0000
H10 -1.9772 -0.6023 0.0000   -1.2148 -1.6722 0.0000
H11 0.7829 2.2821 0.0000   2.4127 -0.0050 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3840 2.2577 1.3943 2.2596 2.4430 3.5940 2.0929 3.2961 3.2951 2.5472
C2 1.3840 1.3682 2.2234 2.2453 3.5875 4.5907 1.0752 2.1852 3.2923 3.8916
C3 2.2577 1.3682 2.2495 1.4292 3.6770 4.3824 2.2495 1.0768 2.2565 4.3259
C4 1.3943 2.2234 2.2495 1.3689 1.4440 2.3675 3.2192 3.2927 2.1750 2.1274
C5 2.2596 2.2453 1.4292 1.3689 2.5647 3.0419 3.3120 2.2481 1.0769 3.4462
C6 2.4430 3.5875 3.6770 1.4440 2.5647 1.2347 4.4973 4.6940 2.9523 1.1033
O7 3.5940 4.5907 4.3824 2.3675 3.0419 1.2347 5.5746 5.2892 2.9838 2.0593
H8 2.0929 1.0752 2.2495 3.2192 3.3120 4.4973 5.5746 2.7493 4.3431 4.6211
H9 3.2961 2.1852 1.0768 3.2927 2.2481 4.6940 5.2892 2.7493 2.7380 5.3922
H10 3.2951 3.2923 2.2565 2.1750 1.0769 2.9523 2.9838 4.3431 2.7380 3.9923
H11 2.5472 3.8916 4.3259 2.1274 3.4462 1.1033 2.0593 4.6211 5.3922 3.9923
Maximum atom distance is 5.5746Å 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 110.235 O1 C4 C5 109.719
O1 C4 C6 118.788 C2 O1 C4 106.313
C2 C3 C5 106.738 C3 C5 C4 106.995
C4 C6 O7 124.034 C5 C4 C6 131.493
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.090 C2 C3 H9 126.275
C3 C2 H8 133.676 C3 C5 H10 127.859
C4 C5 H10 125.146 C4 C6 H11 112.583
C5 C3 H9 126.988 O7 C6 H11 123.383

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