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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

B3PW91/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2359 -0.2981 0.0000   0.0882 1.2683 0.0000
C2 1.0412 -1.6265 0.0000   -1.2371 1.4830 0.0000
C3 -0.2882 -1.9235 0.0000   -1.9209 0.3049 0.0000
C4 0.0000 0.2858 0.0000   0.2725 -0.0861 0.0000
C5 -0.9654 -0.6810 0.0000   -0.9403 -0.7153 0.0000
C6 -0.0406 1.7357 0.0000   1.6428 -0.5618 0.0000
O7 -1.0631 2.3837 0.0000   1.9524 -1.7321 0.0000
H8 1.9288 -2.2365 0.0000   -1.5513 2.5132 0.0000
H9 -0.7213 -2.9099 0.0000   -2.9920 0.1893 0.0000
H10 -2.0274 -0.5002 0.0000   -1.0880 -1.7824 0.0000
H11 0.9561 2.2193 0.0000   2.4043 0.2428 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3426 2.2282 1.3669 2.2344 2.4012 3.5323 2.0586 3.2638 3.2695 2.5329
C2 1.3426 1.3621 2.1774 2.2182 3.5320 4.5288 1.0771 2.1802 3.2687 3.8468
C3 2.2282 1.3621 2.2280 1.4150 3.6676 4.3763 2.2391 1.0773 2.2473 4.3256
C4 1.3669 2.1774 2.2280 1.3664 1.4505 2.3518 3.1753 3.2761 2.1744 2.1570
C5 2.2344 2.2182 1.4150 1.3664 2.5877 3.0663 3.2858 2.2422 1.0772 3.4791
C6 2.4012 3.5320 3.6676 1.4505 2.5877 1.2105 4.4337 4.6953 2.9911 1.1078
O7 3.5323 4.5288 4.3763 2.3518 3.0663 1.2105 5.5044 5.3046 3.0408 2.0259
H8 2.0586 1.0771 2.2391 3.1753 3.2858 4.4337 5.5044 2.7343 4.3205 4.5608
H9 3.2638 2.1802 1.0773 3.2761 2.2422 4.6953 5.3046 2.7343 2.7410 5.3966
H10 3.2695 3.2687 2.2473 2.1744 1.0772 2.9911 3.0408 4.3205 2.7410 4.0370
H11 2.5329 3.8468 4.3256 2.1570 3.4791 1.1078 2.0259 4.5608 5.3966 4.0370
Maximum atom distance is 5.5044Å 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 110.930 O1 C4 C5 109.668
O1 C4 C6 116.892 C2 O1 C4 106.950
C2 C3 C5 106.003 C3 C5 C4 106.449
C4 C6 O7 123.963 C5 C4 C6 133.440
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.157 C2 C3 H9 126.291
C3 C2 H8 132.913 C3 C5 H10 128.258
C4 C5 H10 125.293 C4 C6 H11 114.282
C5 C3 H9 127.706 O7 C6 H11 121.755

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