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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2365 -0.3402 0.0000   -0.6629 1.0978 0.0000
C2 1.0076 -1.6900 0.0000   -1.9000 0.5114 0.0000
C3 -0.3322 -1.9388 0.0000   -1.7759 -0.8457 0.0000
C4 0.0000 0.2916 0.0000   0.2807 0.0791 0.0000
C5 -0.9878 -0.6473 0.0000   -0.3550 -1.1263 0.0000
C6 0.0099 1.7586 0.0000   1.6900 0.4866 0.0000
O7 -1.0125 2.4405 0.0000   2.6237 -0.3124 0.0000
H8 1.8678 -2.3202 0.0000   -2.7399 1.1684 0.0000
H9 -0.8017 -2.8980 0.0000   -2.5718 -1.5578 0.0000
H10 -2.0372 -0.4475 0.0000   0.1219 -2.0822 0.0000
H11 0.9942 2.2177 0.0000   1.8648 1.5585 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3691 2.2397 1.3885 2.2453 2.4310 3.5764 2.0782 3.2705 3.2754 2.5693
C2 1.3691 1.3627 2.2231 2.2514 3.5901 4.5981 1.0663 2.1755 3.2885 3.9077
C3 2.2397 1.3627 2.2550 1.4484 3.7132 4.4318 2.2329 1.0679 2.2651 4.3630
C4 1.3885 2.2231 2.2550 1.3628 1.4671 2.3755 3.2110 3.2888 2.1671 2.1675
C5 2.2453 2.2514 1.4484 1.3628 2.6046 3.0879 3.3096 2.2584 1.0682 3.4837
C6 2.4310 3.5901 3.7132 1.4671 2.6046 1.2289 4.4821 4.7268 3.0096 1.0861
O7 3.5764 4.5981 4.4318 2.3755 3.0879 1.2289 5.5642 5.3427 3.0645 2.0190
H8 2.0782 1.0663 2.2329 3.2110 3.3096 4.4821 5.5642 2.7313 4.3308 4.6212
H9 3.2705 2.1755 1.0679 3.2888 2.2584 4.7268 5.3427 2.7313 2.7442 5.4217
H10 3.2754 3.2885 2.2651 2.1671 1.0682 3.0096 3.0645 4.3308 2.7442 4.0364
H11 2.5693 3.9077 4.3630 2.1675 3.4837 1.0861 2.0190 4.6212 5.4217 4.0364
Maximum atom distance is 5.5642Å 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 110.141 O1 C4 C5 109.387
O1 C4 C6 116.680 C2 O1 C4 107.444
C2 C3 C5 106.394 C3 C5 C4 106.635
C4 C6 O7 123.316 C5 C4 C6 133.933
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.603 C2 C3 H9 126.596
C3 C2 H8 133.257 C3 C5 H10 127.686
C4 C5 H10 125.679 C4 C6 H11 115.390
C5 C3 H9 127.010 O7 C6 H11 121.295

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