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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2697 -0.2799 0.0000   -0.6668 1.1162 0.0000
C2 1.0821 -1.6352 0.0000   -1.8934 0.5099 0.0000
C3 -0.2629 -1.9473 0.0000   -1.7645 -0.8648 0.0000
C4 0.0000 0.2970 0.0000   0.2818 0.0939 0.0000
C5 -0.9617 -0.7018 0.0000   -0.3619 -1.1342 0.0000
C6 -0.0716 1.7557 0.0000   1.6883 0.4869 0.0000
O7 -1.1326 2.3855 0.0000   2.6212 -0.3207 0.0000
H8 1.9872 -2.2357 0.0000   -2.7491 1.1788 0.0000
H9 -0.6908 -2.9467 0.0000   -2.5774 -1.5866 0.0000
H10 -2.0354 -0.5352 0.0000   0.1355 -2.1003 0.0000
H11 0.9266 2.2629 0.0000   1.8541 1.5943 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3683 2.2648 1.3947 2.2710 2.4378 3.5883 2.0833 3.3099 3.3150 2.5659
C2 1.3683 1.3807 2.2146 2.2469 3.5818 4.5903 1.0861 2.2053 3.3060 3.9012
C3 2.2648 1.3807 2.2597 1.4282 3.7080 4.4192 2.2685 1.0871 2.2663 4.3751
C4 1.3947 2.2146 2.2597 1.3866 1.4604 2.3758 3.2193 3.3165 2.1990 2.1733
C5 2.2710 2.2469 1.4282 1.3866 2.6138 3.0920 3.3240 2.2612 1.0866 3.5150
C6 2.4378 3.5818 3.7080 1.4604 2.6138 1.2339 4.4911 4.7430 3.0174 1.1197
O7 3.5883 4.5903 4.4192 2.3758 3.0920 1.2339 5.5757 5.3504 3.0570 2.0629
H8 2.0833 1.0861 2.2685 3.2193 3.3240 4.4911 5.5757 2.7707 4.3673 4.6220
H9 3.3099 2.2053 1.0871 3.3165 2.2612 4.7430 5.3504 2.7707 2.7611 5.4549
H10 3.3150 3.3060 2.2663 2.1990 1.0866 3.0174 3.0570 4.3673 2.7611 4.0747
H11 2.5659 3.9012 4.3751 2.1733 3.5150 1.1197 2.0629 4.6220 5.4549 4.0747
Maximum atom distance is 5.5757Å 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 110.946 O1 C4 C5 109.481
O1 C4 C6 117.245 C2 O1 C4 106.553
C2 C3 C5 106.232 C3 C5 C4 106.788
C4 C6 O7 123.501 C5 C4 C6 133.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.683 C2 C3 H9 126.244
C3 C2 H8 133.371 C3 C5 H10 128.119
C4 C5 H10 125.093 C4 C6 H11 114.126
C5 C3 H9 127.524 O7 C6 H11 122.373

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