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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

B2PLYP=FULLultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2572 -0.2644 0.0000   -0.6587 1.1030 0.0000
C2 1.0891 -1.6091 0.0000   -1.8758 0.5070 0.0000
C3 -0.2396 -1.9347 0.0000   -1.7518 -0.8555 0.0000
C4 0.0000 0.2900 0.0000   0.2742 0.0943 0.0000
C5 -0.9477 -0.7026 0.0000   -0.3564 -1.1246 0.0000
C6 -0.0860 1.7424 0.0000   1.6757 0.4850 0.0000
O7 -1.1462 2.3511 0.0000   2.5960 -0.3197 0.0000
H8 1.9948 -2.1944 0.0000   -2.7237 1.1732 0.0000
H9 -0.6536 -2.9317 0.0000   -2.5601 -1.5710 0.0000
H10 -2.0156 -0.5454 0.0000   0.1394 -2.0834 0.0000
H11 0.8909 2.2626 0.0000   1.8501 1.5779 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3552 2.2429 1.3740 2.2480 2.4148 3.5521 2.0662 3.2811 3.2849 2.5534
C2 1.3552 1.3681 2.1893 2.2295 3.5515 4.5475 1.0784 2.1878 3.2819 3.8768
C3 2.2429 1.3681 2.2376 1.4211 3.6803 4.3807 2.2495 1.0795 2.2549 4.3469
C4 1.3740 2.1893 2.2376 1.3723 1.4549 2.3584 3.1862 3.2874 2.1819 2.1644
C5 2.2480 2.2295 1.4211 1.3723 2.5924 3.0601 3.2991 2.2485 1.0794 3.4889
C6 2.4148 3.5515 3.6803 1.4549 2.5924 1.2225 4.4529 4.7085 2.9929 1.1067
O7 3.5521 4.5475 4.3807 2.3584 3.0601 1.2225 5.5252 5.3058 3.0242 2.0390
H8 2.0662 1.0784 2.2495 3.1862 3.2991 4.4529 5.5252 2.7491 4.3362 4.5917
H9 3.2811 2.1878 1.0795 3.2874 2.2485 4.7085 5.3058 2.7491 2.7477 5.4191
H10 3.2849 3.2819 2.2549 2.1819 1.0794 2.9929 3.0242 4.3362 2.7477 4.0413
H11 2.5534 3.8768 4.3469 2.1644 3.4889 1.1067 2.0390 4.5917 5.4191 4.0413
Maximum atom distance is 5.5252Å 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 110.895 O1 C4 C5 109.878
O1 C4 C6 117.185 C2 O1 C4 106.671
C2 C3 C5 106.114 C3 C5 C4 106.442
C4 C6 O7 123.251 C5 C4 C6 132.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.748 C2 C3 H9 126.317
C3 C2 H8 133.358 C3 C5 H10 128.258
C4 C5 H10 125.301 C4 C6 H11 114.648
C5 C3 H9 127.568 O7 C6 H11 122.101

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