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Geometry for C5H4 (pentatetraene) 1A1 D2D

1910171554
InChI=1S/C5H4/c1-3-5-4-2/h1-2H2 INChIKey=UNSWNZFTRPSXHQ-UHFFFAOYSA-N

CCD/3-21G


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.2868   1.2868 0.0000 0.0000
C3 0.0000 0.0000 -1.2868   -1.2868 0.0000 0.0000
C4 0.0000 0.0000 2.6127   2.6127 0.0000 0.0000
C5 0.0000 0.0000 -2.6127   -2.6127 0.0000 0.0000
H6 0.0000 0.9267 3.1871   3.1871 0.9267 0.0000
H7 0.0000 -0.9267 3.1871   3.1871 -0.9267 0.0000
H8 0.9267 0.0000 -3.1871   -3.1871 0.0000 0.9267
H9 -0.9267 0.0000 -3.1871   -3.1871 0.0000 -0.9267
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2868 1.2868 2.6127 2.6127 3.3191 3.3191 3.3191 3.3191
C2 1.2868 2.5735 1.3260 3.8995 2.1142 2.1142 4.5688 4.5688
C3 1.2868 2.5735 3.8995 1.3260 4.5688 4.5688 2.1142 2.1142
C4 2.6127 1.3260 3.8995 5.2255 1.0903 1.0903 5.8734 5.8734
C5 2.6127 3.8995 1.3260 5.2255 5.8734 5.8734 1.0903 1.0903
H6 3.3191 2.1142 4.5688 1.0903 5.8734 1.8535 6.5074 6.5074
H7 3.3191 2.1142 4.5688 1.0903 5.8734 1.8535 6.5074 6.5074
H8 3.3191 4.5688 2.1142 5.8734 1.0903 6.5074 6.5074 1.8535
H9 3.3191 4.5688 2.1142 5.8734 1.0903 6.5074 6.5074 1.8535
Maximum atom distance is 6.5074Å between atoms H6 and H8.
picture of pentatetraene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C1 C3 C5 180.000
C2 C1 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H6 121.786 C2 C4 H7 121.786
C3 C5 H8 121.786 C3 C5 H9 121.786
H6 C4 H7 116.427 H8 C5 H9 116.427

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