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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

PBEPBE/cc-pVDZ


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 1.2905   1.2905 0.0000 0.0000
C3 0.0000 0.0000 -1.2905   -1.2905 0.0000 0.0000
C4 0.0000 0.0000 2.6155   2.6155 0.0000 0.0000
C5 0.0000 0.0000 -2.6155   -2.6155 0.0000 0.0000
H6 0.0000 0.9420 3.1880   3.1880 0.6769 -0.6550
H7 0.0000 -0.9420 3.1880   3.1880 -0.6769 0.6550
H8 0.9420 0.0000 -3.1880   -3.1880 0.6550 0.6769
H9 -0.9420 0.0000 -3.1880   -3.1880 -0.6550 -0.6769
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2905 1.2905 2.6155 2.6155 3.3243 3.3243 3.3243 3.3243
C2 1.2905 2.5809 1.3251 3.9060 2.1185 2.1185 4.5765 4.5765
C3 1.2905 2.5809 3.9060 1.3251 4.5765 4.5765 2.1185 2.1185
C4 2.6155 1.3251 3.9060 5.2310 1.1023 1.1023 5.8795 5.8795
C5 2.6155 3.9060 1.3251 5.2310 5.8795 5.8795 1.1023 1.1023
H6 3.3243 2.1185 4.5765 1.1023 5.8795 1.8839 6.5137 6.5137
H7 3.3243 2.1185 4.5765 1.1023 5.8795 1.8839 6.5137 6.5137
H8 3.3243 4.5765 2.1185 5.8795 1.1023 6.5137 6.5137 1.8839
H9 3.3243 4.5765 2.1185 5.8795 1.1023 6.5137 6.5137 1.8839
Maximum atom distance is 6.5137Å 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 121.290 C2 C4 H7 121.290
C3 C5 H8 121.290 C3 C5 H9 121.290
H6 C4 H7 117.419 H8 C5 H9 117.419

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