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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

BLYP/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 1.2826   1.2826 0.0000 0.0000
C3 0.0000 0.0000 -1.2826   -1.2826 0.0000 0.0000
C4 0.0000 0.0000 2.6041   2.6041 0.0000 0.0000
C5 0.0000 0.0000 -2.6041   -2.6041 0.0000 0.0000
H6 0.0000 0.9308 3.1806   3.1806 0.9308 0.0000
H7 0.0000 -0.9308 3.1806   3.1806 -0.9308 0.0000
H8 0.9308 0.0000 -3.1806   -3.1806 0.0000 0.9308
H9 -0.9308 0.0000 -3.1806   -3.1806 0.0000 -0.9308
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2826 1.2826 2.6041 2.6041 3.3140 3.3140 3.3140 3.3140
C2 1.2826 2.5652 1.3215 3.8867 2.1140 2.1140 4.5592 4.5592
C3 1.2826 2.5652 3.8867 1.3215 4.5592 4.5592 2.1140 2.1140
C4 2.6041 1.3215 3.8867 5.2082 1.0949 1.0949 5.8592 5.8592
C5 2.6041 3.8867 1.3215 5.2082 5.8592 5.8592 1.0949 1.0949
H6 3.3140 2.1140 4.5592 1.0949 5.8592 1.8617 6.4960 6.4960
H7 3.3140 2.1140 4.5592 1.0949 5.8592 1.8617 6.4960 6.4960
H8 3.3140 4.5592 2.1140 5.8592 1.0949 6.4960 6.4960 1.8617
H9 3.3140 4.5592 2.1140 5.8592 1.0949 6.4960 6.4960 1.8617
Maximum atom distance is 6.4960Å 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 121.772 C2 C4 H7 121.772
C3 C5 H8 121.772 C3 C5 H9 121.772
H6 C4 H7 116.456 H8 C5 H9 116.456

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