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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

PBEPBE/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3160 -0.2118 0.0000   -0.6951 1.1374 0.0000
C2 1.1728 -1.6055 0.0000   -1.9304 0.4763 0.0000
C3 -0.1644 -1.9533 0.0000   -1.7450 -0.8929 0.0000
C4 0.0000 0.3098 0.0000   0.2867 0.1175 0.0000
C5 -0.9131 -0.7299 0.0000   -0.3291 -1.1217 0.0000
C6 -0.1805 1.7487 0.0000   1.6865 0.4962 0.0000
O7 -1.2941 2.3159 0.0000   2.6337 -0.3191 0.0000
H8 2.0958 -2.1734 0.0000   -2.8059 1.1150 0.0000
H9 -0.5627 -2.9626 0.0000   -2.5279 -1.6443 0.0000
H10 -1.9914 -0.6091 0.0000   0.1917 -2.0737 0.0000
H11 0.7939 2.2942 0.0000   1.8217 1.6047 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.4011 2.2857 1.4156 2.2886 2.4664 3.6335 2.1109 3.3312 3.3312 2.5598
C2 1.4011 1.3817 2.2459 2.2623 3.6169 4.6329 1.0837 2.2032 3.3174 3.9181
C3 2.2857 1.3817 2.2691 1.4343 3.7020 4.4162 2.2709 1.0851 2.2682 4.3543
C4 1.4156 2.2459 2.2691 1.3838 1.4502 2.3873 3.2494 3.3205 2.1932 2.1373
C5 2.2886 2.2623 1.4343 1.3838 2.5847 3.0696 3.3372 2.2600 1.0850 3.4727
C6 2.4664 3.6169 3.7020 1.4502 2.5847 1.2498 4.5348 4.7268 2.9730 1.1167
O7 3.6335 4.6329 4.4162 2.3873 3.0696 1.2498 5.6254 5.3290 3.0070 2.0882
H8 2.1109 1.0837 2.2709 3.2494 3.3372 4.5348 5.6254 2.7733 4.3763 4.6534
H9 3.3312 2.2032 1.0851 3.3205 2.2600 4.7268 5.3290 2.7733 2.7532 5.4291
H10 3.3312 3.3174 2.2682 2.1932 1.0850 2.9730 3.0070 4.3763 2.7532 4.0234
H11 2.5598 3.9181 4.3543 2.1373 3.4727 1.1167 2.0882 4.6534 5.4291 4.0234
Maximum atom distance is 5.6254Å 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 110.445 O1 C4 C5 109.669
O1 C4 C6 118.769 C2 O1 C4 105.754
C2 C3 C5 106.890 C3 C5 C4 107.241
C4 C6 O7 124.139 C5 C4 C6 131.561
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.732 C2 C3 H9 126.117
C3 C2 H8 133.822 C3 C5 H10 127.862
C4 C5 H10 124.897 C4 C6 H11 112.093
C5 C3 H9 126.993 O7 C6 H11 123.768

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