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Geometry for C4H4O (Furan) 1A1 C2V

1910171554
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H INChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N

mPW1PW91/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1546   1.1546 0.0000 0.0000
C2 0.0000 1.0903 0.3488   0.3488 1.0903 0.0000
C3 0.0000 -1.0903 0.3488   0.3488 -1.0903 0.0000
C4 0.0000 0.7155 -0.9577   -0.9577 0.7155 0.0000
C5 0.0000 -0.7155 -0.9577   -0.9577 -0.7155 0.0000
H6 0.0000 2.0452 0.8485   0.8485 2.0452 0.0000
H7 0.0000 -2.0452 0.8485   0.8485 -2.0452 0.0000
H8 0.0000 1.3736 -1.8132   -1.8132 1.3736 0.0000
H9 0.0000 -1.3736 -1.8132   -1.8132 -1.3736 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9
O1 1.3558 1.3558 2.2302 2.2302 2.0679 2.0679 3.2703 3.2703
C2 1.3558 2.1807 1.3592 2.2290 1.0777 3.1751 2.1805 3.2781
C3 1.3558 2.1807 2.2290 1.3592 3.1751 1.0777 3.2781 2.1805
C4 2.2302 1.3592 2.2290 1.4311 2.2429 3.2991 1.0793 2.2576
C5 2.2302 2.2290 1.3592 1.4311 3.2991 2.2429 2.2576 1.0793
H6 2.0679 1.0777 3.1751 2.2429 3.2991 4.0903 2.7452 4.3328
H7 2.0679 3.1751 1.0777 3.2991 2.2429 4.0903 4.3328 2.7452
H8 3.2703 2.1805 3.2781 1.0793 2.2576 2.7452 4.3328 2.7473
H9 3.2703 3.2781 2.1805 2.2576 1.0793 4.3328 2.7452 2.7473
Maximum atom distance is 4.3328Å between atoms H6 and H9.
picture of Furan
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 110.457 O1 C3 C5 110.457
C2 O1 C3 107.073 C2 C4 C5 106.006
C3 C5 C4 106.006
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 115.910 O1 C3 H7 115.910
C2 C4 H8 126.425 C3 C5 H9 126.425
C4 C2 H6 133.633 C4 C5 H9 127.568
C5 C3 H7 133.633 C5 C4 H8 127.568

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