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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

BLYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2761 -0.2610 0.0000   -0.6689 1.1176 0.0000
C2 1.1083 -1.6196 0.0000   -1.8953 0.5093 0.0000
C3 -0.2351 -1.9527 0.0000   -1.7646 -0.8686 0.0000
C4 0.0000 0.2974 0.0000   0.2806 0.0985 0.0000
C5 -0.9521 -0.7144 0.0000   -0.3587 -1.1350 0.0000
C6 -0.1013 1.7572 0.0000   1.6915 0.4865 0.0000
O7 -1.1713 2.3661 0.0000   2.6205 -0.3214 0.0000
H8 2.0290 -2.2088 0.0000   -2.7562 1.1828 0.0000
H9 -0.6506 -2.9646 0.0000   -2.5817 -1.5958 0.0000
H10 -2.0342 -0.5591 0.0000   0.1463 -2.1045 0.0000
H11 0.8979 2.2837 0.0000   1.8574 1.6036 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3689 2.2684 1.3929 2.2738 2.4434 3.5905 2.0882 3.3199 3.3236 2.5727
C2 1.3689 1.3841 2.2143 2.2504 3.5869 4.5916 1.0931 2.2142 3.3166 3.9090
C3 2.2684 1.3841 2.2623 1.4308 3.7123 4.4191 2.2785 1.0939 2.2757 4.3853
C4 1.3929 2.2143 2.2623 1.3893 1.4633 2.3773 3.2246 3.3263 2.2071 2.1798
C5 2.2738 2.2504 1.4308 1.3893 2.6140 3.0883 3.3346 2.2703 1.0932 3.5229
C6 2.4434 3.5869 3.7123 1.4633 2.6140 1.2312 4.5019 4.7537 3.0168 1.1294
O7 3.5905 4.5916 4.4191 2.3773 3.0883 1.2312 5.5832 5.3561 3.0498 2.0708
H8 2.0882 1.0931 2.2785 3.2246 3.3346 4.5019 5.5832 2.7842 4.3853 4.6327
H9 3.3199 2.2142 1.0939 3.3263 2.2703 4.7537 5.3561 2.7842 2.7750 5.4720
H10 3.3236 3.3166 2.2757 2.2071 1.0932 3.0168 3.0498 4.3853 2.7750 4.0839
H11 2.5727 3.9090 4.3853 2.1798 3.5229 1.1294 2.0708 4.6327 5.4720 4.0839
Maximum atom distance is 5.5832Å 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 110.964 O1 C4 C5 109.623
O1 C4 C6 117.601 C2 O1 C4 106.593
C2 C3 C5 106.148 C3 C5 C4 106.672
C4 C6 O7 123.612 C5 C4 C6 132.775
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 115.577 C2 C3 H9 126.247
C3 C2 H8 133.460 C3 C5 H10 128.242
C4 C5 H10 125.086 C4 C6 H11 113.821
C5 C3 H9 127.605 O7 C6 H11 122.568

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