return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2383 -0.3002 0.0000   0.0811 1.2716 0.0000
C2 1.0381 -1.6350 0.0000   -1.2529 1.4768 0.0000
C3 -0.2942 -1.9238 0.0000   -1.9244 0.2904 0.0000
C4 0.0000 0.2869 0.0000   0.2740 -0.0852 0.0000
C5 -0.9681 -0.6780 0.0000   -0.9350 -0.7231 0.0000
C6 -0.0342 1.7368 0.0000   1.6483 -0.5485 0.0000
O7 -1.0599 2.3885 0.0000   1.9659 -1.7215 0.0000
H8 1.9218 -2.2445 0.0000   -1.5724 2.5017 0.0000
H9 -0.7295 -2.9058 0.0000   -2.9913 0.1664 0.0000
H10 -2.0264 -0.4941 0.0000   -1.0736 -1.7882 0.0000
H11 0.9579 2.2169 0.0000   2.4014 0.2563 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3497 2.2327 1.3705 2.2386 2.4018 3.5371 2.0609 3.2652 3.2705 2.5327
C2 1.3497 1.3632 2.1844 2.2228 3.5382 4.5377 1.0735 2.1770 3.2700 3.8527
C3 2.2327 1.3632 2.2303 1.4164 3.6698 4.3798 2.2391 1.0741 2.2460 4.3259
C4 1.3705 2.1844 2.2303 1.3669 1.4502 2.3537 3.1783 3.2750 2.1717 2.1546
C5 2.2386 2.2228 1.4164 1.3669 2.5891 3.0679 3.2872 2.2405 1.0741 3.4771
C6 2.4018 3.5382 3.6698 1.4502 2.5891 1.2152 4.4358 4.6943 2.9909 1.1022
O7 3.5371 4.5377 4.3798 2.3537 3.0679 1.2152 5.5096 5.3046 3.0403 2.0252
H8 2.0609 1.0735 2.2391 3.1783 3.2872 4.4358 5.5096 2.7325 4.3188 4.5643
H9 3.2652 2.1770 1.0741 3.2750 2.2405 4.6943 5.3046 2.7325 2.7383 5.3934
H10 3.2705 3.2700 2.2460 2.1717 1.0741 2.9909 3.0403 4.3188 2.7383 4.0318
H11 2.5327 3.8527 4.3259 2.1546 3.4771 1.1022 2.0252 4.5643 5.3934 4.0318
Maximum atom distance is 5.5096Å 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 110.763 O1 C4 C5 109.726
O1 C4 C6 116.721 C2 O1 C4 106.836
C2 C3 C5 106.180 C3 C5 C4 106.494
C4 C6 O7 123.784 C5 C4 C6 133.553
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.061 C2 C3 H9 126.139
C3 C2 H8 133.176 C3 C5 H10 128.272
C4 C5 H10 125.234 C4 C6 H11 114.470
C5 C3 H9 127.681 O7 C6 H11 121.747

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