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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

wB97X-D/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2615 -0.3007 0.0000   0.0955 1.2933 0.0000
C2 1.0606 -1.6632 0.0000   -1.2639 1.5144 0.0000
C3 -0.2859 -1.9454 0.0000   -1.9407 0.3167 0.0000
C4 0.0000 0.2974 0.0000   0.2835 -0.0901 0.0000
C5 -0.9698 -0.6820 0.0000   -0.9436 -0.7178 0.0000
C6 -0.0422 1.7560 0.0000   1.6607 -0.5720 0.0000
O7 -1.0992 2.4111 0.0000   1.9650 -1.7777 0.0000
H8 1.9453 -2.2759 0.0000   -1.5800 2.5431 0.0000
H9 -0.7316 -2.9263 0.0000   -3.0104 0.1889 0.0000
H10 -2.0328 -0.5046 0.0000   -1.0965 -1.7846 0.0000
H11 0.9447 2.2466 0.0000   2.4272 0.2200 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3772 2.2582 1.3961 2.2637 2.4351 3.5953 2.0902 3.2964 3.3006 2.5669
C2 1.3772 1.3757 2.2290 2.2551 3.5926 4.6113 1.0762 2.1925 3.3033 3.9114
C3 2.2582 1.3757 2.2610 1.4367 3.7094 4.4318 2.2555 1.0773 2.2645 4.3689
C4 1.3961 2.2290 2.2610 1.3783 1.4592 2.3824 3.2258 3.3056 2.1853 2.1660
C5 2.2637 2.2551 1.4367 1.3783 2.6085 3.0958 3.3224 2.2569 1.0777 3.4988
C6 2.4351 3.5926 3.7094 1.4592 2.6085 1.2435 4.4951 4.7327 3.0121 1.1021
O7 3.5953 4.6113 4.4318 2.3824 3.0958 1.2435 5.5890 5.3500 3.0615 2.0505
H8 2.0902 1.0762 2.2555 3.2258 3.3224 4.4951 5.5890 2.7547 4.3546 4.6318
H9 3.2964 2.1925 1.0773 3.3056 2.2569 4.7327 5.3500 2.7547 2.7492 5.4376
H10 3.3006 3.3033 2.2645 2.1853 1.0777 3.0121 3.0615 4.3546 2.7492 4.0539
H11 2.5669 3.9114 4.3689 2.1660 3.4988 1.1021 2.0505 4.6318 5.4376 4.0539
Maximum atom distance is 5.5890Å 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 110.230 O1 C4 C5 109.353
O1 C4 C6 117.025 C2 O1 C4 106.977
C2 C3 C5 106.588 C3 C5 C4 106.852
C4 C6 O7 123.450 C5 C4 C6 133.622
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.318 C2 C3 H9 126.279
C3 C2 H8 133.452 C3 C5 H10 127.905
C4 C5 H10 125.244 C4 C6 H11 114.773
C5 C3 H9 127.133 O7 C6 H11 121.777

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