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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

HF/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2309 -0.3394 0.0000   0.0065 1.2768 0.0000
C2 1.0032 -1.6860 0.0000   -1.3515 1.4222 0.0000
C3 -0.3325 -1.9310 0.0000   -1.9489 0.2027 0.0000
C4 0.0000 0.2922 0.0000   0.2813 -0.0791 0.0000
C5 -0.9838 -0.6441 0.0000   -0.8864 -0.7727 0.0000
C6 0.0089 1.7507 0.0000   1.6877 -0.4653 0.0000
O7 -1.0052 2.4342 0.0000   2.0712 -1.6266 0.0000
H8 1.8587 -2.3179 0.0000   -1.7282 2.4168 0.0000
H9 -0.8019 -2.8874 0.0000   -2.9966 0.0096 0.0000
H10 -2.0309 -0.4458 0.0000   -0.9790 -1.8344 0.0000
H11 0.9939 2.2025 0.0000   2.3893 0.3605 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3657 2.2310 1.3834 2.2355 2.4210 3.5627 2.0757 3.2595 3.2635 2.5529
C2 1.3657 1.3580 2.2180 2.2436 3.5776 4.5837 1.0635 2.1684 3.2778 3.8885
C3 2.2310 1.3580 2.2479 1.4424 3.6975 4.4167 2.2251 1.0654 2.2562 4.3411
C4 1.3834 2.2180 2.2479 1.3581 1.4585 2.3662 3.2042 3.2791 2.1608 2.1534
C5 2.2355 2.2436 1.4424 1.3581 2.5924 3.0784 3.2987 2.2506 1.0657 3.4662
C6 2.4210 3.5776 3.6975 1.4585 2.5924 1.2230 4.4693 4.7084 2.9976 1.0836
O7 3.5627 4.5837 4.4167 2.3662 3.0784 1.2230 5.5483 5.3254 3.0572 2.0125
H8 2.0757 1.0635 2.2251 3.2042 3.2987 4.4693 5.5483 2.7209 4.3167 4.6024
H9 3.2595 2.1684 1.0654 3.2791 2.2506 4.7084 5.3254 2.7209 2.7334 5.3974
H10 3.2635 3.2778 2.2562 2.1608 1.0657 2.9976 3.0572 4.3167 2.7334 4.0203
H11 2.5529 3.8885 4.3411 2.1534 3.4662 1.0836 2.0125 4.6024 5.3974 4.0203
Maximum atom distance is 5.5483Å 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 109.988 O1 C4 C5 109.257
O1 C4 C6 116.810 C2 O1 C4 107.567
C2 C3 C5 106.451 C3 C5 C4 106.736
C4 C6 O7 123.627 C5 C4 C6 133.933
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.857 C2 C3 H9 126.540
C3 C2 H8 133.155 C3 C5 H10 127.568
C4 C5 H10 125.696 C4 C6 H11 114.996
C5 C3 H9 127.008 O7 C6 H11 121.378

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