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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

MP2=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2577 -0.2519 0.0000   0.1244 1.2766 0.0000
C2 1.1011 -1.6023 0.0000   -1.2133 1.5192 0.0000
C3 -0.2289 -1.9334 0.0000   -1.9165 0.3427 0.0000
C4 0.0000 0.2883 0.0000   0.2758 -0.0838 0.0000
C5 -0.9446 -0.7119 0.0000   -0.9556 -0.6970 0.0000
C6 -0.0924 1.7411 0.0000   1.6392 -0.5943 0.0000
O7 -1.1643 2.3406 0.0000   1.9014 -1.7941 0.0000
H8 2.0140 -2.1792 0.0000   -1.5001 2.5603 0.0000
H9 -0.6348 -2.9354 0.0000   -2.9932 0.2454 0.0000
H10 -2.0151 -0.5595 0.0000   -1.1208 -1.7657 0.0000
H11 0.8777 2.2733 0.0000   2.4302 0.1794 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3595 2.2444 1.3688 2.2498 2.4072 3.5478 2.0704 3.2837 3.2872 2.5536
C2 1.3595 1.3706 2.1879 2.2311 3.5501 4.5474 1.0799 2.1887 3.2861 3.8820
C3 2.2444 1.3706 2.2334 1.4157 3.6770 4.3751 2.2564 1.0811 2.2535 4.3498
C4 1.3688 2.1879 2.2334 1.3757 1.4558 2.3596 3.1851 3.2856 2.1862 2.1704
C5 2.2498 2.2311 1.4157 1.3757 2.5968 3.0604 3.3025 2.2450 1.0813 3.4975
C6 2.4072 3.5501 3.6770 1.4558 2.5968 1.2282 4.4504 4.7078 2.9983 1.1065
O7 3.5478 4.5474 4.3751 2.3596 3.0604 1.2282 5.5255 5.3025 3.0223 2.0432
H8 2.0704 1.0799 2.2564 3.1851 3.3025 4.4504 5.5255 2.7547 4.3426 4.5952
H9 3.2837 2.1887 1.0811 3.2856 2.2450 4.7078 5.3025 2.7547 2.7477 5.4238
H10 3.2872 3.2861 2.2535 2.1862 1.0813 2.9983 3.0223 4.3426 2.7477 4.0488
H11 2.5536 3.8820 4.3498 2.1704 3.4975 1.1065 2.0432 4.5952 5.4238 4.0488
Maximum atom distance is 5.5255Å 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 110.589 O1 C4 C5 110.122
O1 C4 C6 116.880 C2 O1 C4 106.629
C2 C3 C5 106.391 C3 C5 C4 106.268
C4 C6 O7 122.855 C5 C4 C6 132.997
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.675 C2 C3 H9 126.030
C3 C2 H8 133.735 C3 C5 H10 128.470
C4 C5 H10 125.261 C4 C6 H11 115.108
C5 C3 H9 127.579 O7 C6 H11 122.037

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