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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

B2PLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2685 -0.3122 0.0000   0.1675 1.2956 0.0000
C2 1.0427 -1.6865 0.0000   -1.1954 1.5819 0.0000
C3 -0.3083 -1.9396 0.0000   -1.9198 0.4138 0.0000
C4 0.0000 0.3042 0.0000   0.2836 -0.1100 0.0000
C5 -0.9760 -0.6701 0.0000   -0.9776 -0.6677 0.0000
C6 -0.0218 1.7538 0.0000   1.6272 -0.6545 0.0000
O7 -1.0804 2.4244 0.0000   1.8697 -1.8839 0.0000
H8 1.9223 -2.3059 0.0000   -1.4549 2.6260 0.0000
H9 -0.7722 -2.9132 0.0000   -2.9953 0.3333 0.0000
H10 -2.0392 -0.4879 0.0000   -1.1922 -1.7249 0.0000
H11 0.9652 2.2385 0.0000   2.4360 0.0905 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3926 2.2660 1.4104 2.2728 2.4359 3.6065 2.0982 3.3060 3.3124 2.5687
C2 1.3926 1.3746 2.2472 2.2601 3.6012 4.6268 1.0759 2.1906 3.3068 3.9257
C3 2.2660 1.3746 2.2648 1.4343 3.7044 4.4317 2.2606 1.0785 2.2591 4.3678
C4 1.4104 2.2472 2.2648 1.3791 1.4497 2.3796 3.2416 3.3087 2.1877 2.1617
C5 2.2728 2.2601 1.4343 1.3791 2.6049 3.0963 3.3281 2.2523 1.0788 3.4969
C6 2.4359 3.6012 3.7044 1.4497 2.6049 1.2532 4.5012 4.7269 3.0158 1.0996
O7 3.6065 4.6268 4.4317 2.3796 3.0963 1.2532 5.6029 5.3465 3.0660 2.0540
H8 2.0982 1.0759 2.2606 3.2416 3.3281 4.5012 5.6029 2.7621 4.3588 4.6442
H9 3.3060 2.1906 1.0785 3.3087 2.2523 4.7269 5.3465 2.7621 2.7363 5.4367
H10 3.3124 3.3068 2.2591 2.1877 1.0788 3.0158 3.0660 4.3588 2.7363 4.0570
H11 2.5687 3.9257 4.3678 2.1617 3.4969 1.0996 2.0540 4.6442 5.4367 4.0570
Maximum atom distance is 5.6029Å 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 109.942 O1 C4 C5 109.132
O1 C4 C6 116.780 C2 O1 C4 106.586
C2 C3 C5 107.130 C3 C5 C4 107.211
C4 C6 O7 123.218 C5 C4 C6 134.088
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.824 C2 C3 H9 126.085
C3 C2 H8 134.233 C3 C5 H10 127.467
C4 C5 H10 125.323 C4 C6 H11 115.294
C5 C3 H9 126.785 O7 C6 H11 121.488

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