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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

HF/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2296 -0.2838 0.0000   -0.6506 1.0812 0.0000
C2 1.0566 -1.6063 0.0000   -1.8545 0.5073 0.0000
C3 -0.2503 -1.9245 0.0000   -1.7524 -0.8340 0.0000
C4 0.0000 0.2781 0.0000   0.2644 0.0861 0.0000
C5 -0.9493 -0.6763 0.0000   -0.3491 -1.1120 0.0000
C6 -0.0678 1.7409 0.0000   1.6763 0.4747 0.0000
O7 -1.0931 2.3468 0.0000   2.5700 -0.3127 0.0000
H8 1.9444 -2.2015 0.0000   -2.6954 1.1671 0.0000
H9 -0.6684 -2.9093 0.0000   -2.5594 -1.5364 0.0000
H10 -2.0058 -0.5081 0.0000   0.1380 -2.0645 0.0000
H11 0.9028 2.2435 0.0000   1.8536 1.5531 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3337 2.2095 1.3519 2.2139 2.4047 3.5093 2.0466 3.2397 3.2431 2.5483
C2 1.3337 1.3451 2.1604 2.2110 3.5310 4.4998 1.0689 2.1618 3.2533 3.8528
C3 2.2095 1.3451 2.2168 1.4306 3.6700 4.3537 2.2121 1.0699 2.2556 4.3245
C4 1.3519 2.1604 2.2168 1.3461 1.4644 2.3398 3.1511 3.2567 2.1543 2.1628
C5 2.2139 2.2110 1.4306 1.3461 2.5729 3.0265 3.2710 2.2507 1.0698 3.4576
C6 2.4047 3.5310 3.6700 1.4644 2.5729 1.1910 4.4262 4.6889 2.9688 1.0929
O7 3.5093 4.4998 4.3537 2.3398 3.0265 1.1910 5.4694 5.2733 2.9972 1.9986
H8 2.0466 1.0689 2.2121 3.1511 3.2710 4.4262 5.4694 2.7070 4.2978 4.5654
H9 3.2397 2.1618 1.0699 3.2567 2.2507 4.6889 5.2733 2.7070 2.7485 5.3870
H10 3.2431 3.2533 2.2556 2.1543 1.0698 2.9688 2.9972 4.2978 2.7485 4.0038
H11 2.5483 3.8528 4.3245 2.1628 3.4576 1.0929 1.9986 4.5654 5.3870 4.0038
Maximum atom distance is 5.4694Å 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 111.137 O1 C4 C5 110.287
O1 C4 C6 117.212 C2 O1 C4 107.109
C2 C3 C5 105.560 C3 C5 C4 105.907
C4 C6 O7 123.230 C5 C4 C6 132.501
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.390 C2 C3 H9 126.689
C3 C2 H8 132.473 C3 C5 H10 128.290
C4 C5 H10 125.803 C4 C6 H11 114.724
C5 C3 H9 127.751 O7 C6 H11 122.046

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