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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

HSEh1PBE/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2954 -0.2122 0.0000   0.2221 1.2937 0.0000
C2 1.1640 -1.5901 0.0000   -1.1231 1.6192 0.0000
C3 -0.1586 -1.9388 0.0000   -1.8844 0.4828 0.0000
C4 0.0000 0.3045 0.0000   0.2879 -0.0994 0.0000
C5 -0.9056 -0.7215 0.0000   -0.9775 -0.6206 0.0000
C6 -0.1780 1.7362 0.0000   1.5830 -0.7348 0.0000
O7 -1.2782 2.2963 0.0000   1.7534 -1.9576 0.0000
H8 2.0799 -2.1526 0.0000   -1.3560 2.6685 0.0000
H9 -0.5530 -2.9404 0.0000   -2.9599 0.4369 0.0000
H10 -1.9757 -0.6031 0.0000   -1.2149 -1.6707 0.0000
H11 0.7808 2.2819 0.0000   2.4117 -0.0067 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3841 2.2573 1.3947 2.2592 2.4428 3.5939 2.0930 3.2954 3.2944 2.5466
C2 1.3841 1.3678 2.2236 2.2445 3.5867 4.5900 1.0749 2.1844 3.2912 3.8908
C3 2.2573 1.3678 2.2490 1.4283 3.6750 4.3806 2.2487 1.0765 2.2552 4.3239
C4 1.3947 2.2236 2.2490 1.3685 1.4427 2.3666 3.2193 3.2917 2.1743 2.1259
C5 2.2592 2.2445 1.4283 1.3685 2.5631 3.0406 3.3108 2.2468 1.0766 3.4444
C6 2.4428 3.5867 3.6750 1.4427 2.5631 1.2346 4.4968 4.6916 2.9503 1.1031
O7 3.5939 4.5900 4.3806 2.3666 3.0406 1.2346 5.5740 5.2867 2.9821 2.0590
H8 2.0930 1.0749 2.2487 3.2193 3.3108 4.4968 5.5740 2.7482 4.3416 4.6209
H9 3.2954 2.1844 1.0765 3.2917 2.2468 4.6916 5.2867 2.7482 2.7363 5.3899
H10 3.2944 3.2912 2.2552 2.1743 1.0766 2.9503 2.9821 4.3416 2.7363 3.9902
H11 2.5466 3.8908 4.3239 2.1259 3.4444 1.1031 2.0590 4.6209 5.3899 3.9902
Maximum atom distance is 5.5740Å 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 110.220 O1 C4 C5 109.685
O1 C4 C6 118.835 C2 O1 C4 106.301
C2 C3 C5 106.763 C3 C5 C4 107.031
C4 C6 O7 124.065 C5 C4 C6 131.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.113 C2 C3 H9 126.265
C3 C2 H8 133.668 C3 C5 H10 127.845
C4 C5 H10 125.124 C4 C6 H11 112.561
C5 C3 H9 126.972 O7 C6 H11 123.374

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