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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

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1657   1.1657 0.0000 0.0000
C2 0.0000 1.0971 0.3478   0.3478 1.0971 0.0000
C3 0.0000 -1.0971 0.3478   0.3478 -1.0971 0.0000
C4 0.0000 0.7165 -0.9625   -0.9625 0.7165 0.0000
C5 0.0000 -0.7165 -0.9625   -0.9625 -0.7165 0.0000
H6 0.0000 2.0576 0.8495   0.8495 2.0576 0.0000
H7 0.0000 -2.0576 0.8495   0.8495 -2.0576 0.0000
H8 0.0000 1.3758 -1.8241   -1.8241 1.3758 0.0000
H9 0.0000 -1.3758 -1.8241   -1.8241 -1.3758 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9
O1 1.3685 1.3685 2.2456 2.2456 2.0818 2.0818 3.2911 3.2911
C2 1.3685 2.1942 1.3644 2.2374 1.0837 3.1944 2.1896 3.2912
C3 1.3685 2.1942 2.2374 1.3644 3.1944 1.0837 3.2912 2.1896
C4 2.2456 1.3644 2.2374 1.4330 2.2543 3.3135 1.0849 2.2627
C5 2.2456 2.2374 1.3644 1.4330 3.3135 2.2543 2.2627 1.0849
H6 2.0818 1.0837 3.1944 2.2543 3.3135 4.1153 2.7591 4.3516
H7 2.0818 3.1944 1.0837 3.3135 2.2543 4.1153 4.3516 2.7591
H8 3.2911 2.1896 3.2912 1.0849 2.2627 2.7591 4.3516 2.7515
H9 3.2911 3.2912 2.1896 2.2627 1.0849 4.3516 2.7591 2.7515
Maximum atom distance is 4.3516Å 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 110.508 O1 C3 C5 110.508
C2 O1 C3 106.588 C2 C4 C5 106.198
C3 C5 C4 106.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 115.714 O1 C3 H7 115.714
C2 C4 H8 126.380 C3 C5 H9 126.380
C4 C2 H6 133.778 C4 C5 H9 127.422
C5 C3 H7 133.778 C5 C4 H8 127.422

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