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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/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2278 -0.3096 0.0000   -0.6497 1.0868 0.0000
C2 1.0299 -1.6365 0.0000   -1.8636 0.5157 0.0000
C3 -0.2897 -1.9344 0.0000   -1.7694 -0.8338 0.0000
C4 0.0000 0.2755 0.0000   0.2639 0.0793 0.0000
C5 -0.9714 -0.6658 0.0000   -0.3583 -1.1218 0.0000
C6 -0.0323 1.7531 0.0000   1.6883 0.4733 0.0000
O7 -1.0441 2.3917 0.0000   2.5909 -0.3121 0.0000
H8 1.9103 -2.2468 0.0000   -2.7013 1.1834 0.0000
H9 -0.7249 -2.9140 0.0000   -2.5824 -1.5324 0.0000
H10 -2.0264 -0.4779 0.0000   0.1251 -2.0782 0.0000
H11 0.9522 2.2313 0.0000   1.8632 1.5537 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3415 2.2232 1.3601 2.2278 2.4171 3.5297 2.0539 3.2551 3.2585 2.5559
C2 1.3415 1.3528 2.1718 2.2242 3.5521 4.5307 1.0713 2.1705 3.2685 3.8686
C3 2.2232 1.3528 2.2289 1.4402 3.6965 4.3914 2.2220 1.0719 2.2667 4.3469
C4 1.3601 2.1718 2.2289 1.3527 1.4779 2.3597 3.1641 3.2709 2.1619 2.1752
C5 2.2278 2.2242 1.4402 1.3527 2.5948 3.0583 3.2869 2.2616 1.0716 3.4775
C6 2.4171 3.5521 3.6965 1.4779 2.5948 1.1965 4.4466 4.7182 2.9923 1.0945
O7 3.5297 4.5307 4.3914 2.3597 3.0583 1.1965 5.4994 5.3152 3.0330 2.0027
H8 2.0539 1.0713 2.2220 3.1641 3.2869 4.4466 5.4994 2.7184 4.3158 4.5794
H9 3.2551 2.1705 1.0719 3.2709 2.2616 4.7182 5.3152 2.7184 2.7620 5.4117
H10 3.2585 3.2685 2.2667 2.1619 1.0716 2.9923 3.0330 4.3158 2.7620 4.0264
H11 2.5559 3.8686 4.3469 2.1752 3.4775 1.0945 2.0027 4.5794 5.4117 4.0264
Maximum atom distance is 5.4994Å 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 111.208 O1 C4 C5 110.415
O1 C4 C6 116.734 C2 O1 C4 107.000
C2 C3 C5 105.527 C3 C5 C4 105.851
C4 C6 O7 123.506 C5 C4 C6 132.851
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.245 C2 C3 H9 126.681
C3 C2 H8 132.548 C3 C5 H10 128.350
C4 C5 H10 125.799 C4 C6 H11 114.659
C5 C3 H9 127.792 O7 C6 H11 121.835

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