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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

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Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2380 -0.3099 0.0000   0.0601 1.2748 0.0000
C2 1.0282 -1.6424 0.0000   -1.2764 1.4579 0.0000
C3 -0.3073 -1.9247 0.0000   -1.9316 0.2605 0.0000
C4 0.0000 0.2887 0.0000   0.2764 -0.0832 0.0000
C5 -0.9741 -0.6745 0.0000   -0.9266 -0.7384 0.0000
C6 -0.0229 1.7396 0.0000   1.6592 -0.5233 0.0000
O7 -1.0439 2.3994 0.0000   1.9967 -1.6911 0.0000
H8 1.9119 -2.2568 0.0000   -1.6100 2.4812 0.0000
H9 -0.7505 -2.9065 0.0000   -2.9994 0.1190 0.0000
H10 -2.0344 -0.4864 0.0000   -1.0521 -1.8079 0.0000
H11 0.9768 2.2138 0.0000   2.4014 0.2973 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3490 2.2351 1.3751 2.2419 2.4063 3.5422 2.0603 3.2705 3.2771 2.5371
C2 1.3490 1.3650 2.1877 2.2240 3.5416 4.5420 1.0763 2.1821 3.2735 3.8566
C3 2.2351 1.3650 2.2346 1.4170 3.6753 4.3864 2.2439 1.0771 2.2476 4.3332
C4 1.3751 2.1877 2.2346 1.3698 1.4511 2.3548 3.1835 3.2821 2.1770 2.1588
C5 2.2419 2.2240 1.4170 1.3698 2.5947 3.0746 3.2913 2.2432 1.0769 3.4854
C6 2.4063 3.5416 3.6753 1.4511 2.5947 1.2156 4.4401 4.7027 3.0001 1.1065
O7 3.5422 4.5420 4.3864 2.3548 3.0746 1.2156 5.5152 5.3139 3.0510 2.0292
H8 2.0603 1.0763 2.2439 3.1835 3.2913 4.4401 5.5152 2.7405 4.3253 4.5674
H9 3.2705 2.1821 1.0771 3.2821 2.2432 4.7027 5.3139 2.7405 2.7396 5.4038
H10 3.2771 3.2735 2.2476 2.1770 1.0769 3.0001 3.0510 4.3253 2.7396 4.0446
H11 2.5371 3.8566 4.3332 2.1588 3.4854 1.1065 2.0292 4.5674 5.4038 4.0446
Maximum atom distance is 5.5152Å 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 110.883 O1 C4 C5 109.523
O1 C4 C6 116.707 C2 O1 C4 106.855
C2 C3 C5 106.136 C3 C5 C4 106.604
C4 C6 O7 123.778 C5 C4 C6 133.770
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.861 C2 C3 H9 126.234
C3 C2 H8 133.256 C3 C5 H10 128.131
C4 C5 H10 125.265 C4 C6 H11 114.470
C5 C3 H9 127.630 O7 C6 H11 121.752

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