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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

QCISD/6-31G*


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 1.2863   1.2863 0.0000 0.0000
C3 0.0000 0.0000 -1.2863   -1.2863 0.0000 0.0000
C4 0.0000 0.0000 2.6076   2.6076 0.0000 0.0000
C5 0.0000 0.0000 -2.6076   -2.6076 0.0000 0.0000
H6 0.0000 0.9292 3.1751   3.1751 0.9292 0.0000
H7 0.0000 -0.9292 3.1751   3.1751 -0.9292 0.0000
H8 0.9292 0.0000 -3.1751   -3.1751 0.0000 0.9292
H9 -0.9292 0.0000 -3.1751   -3.1751 0.0000 -0.9292
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2863 1.2863 2.6076 2.6076 3.3083 3.3083 3.3083 3.3083
C2 1.2863 2.5725 1.3213 3.8939 2.1050 2.1050 4.5571 4.5571
C3 1.2863 2.5725 3.8939 1.3213 4.5571 4.5571 2.1050 2.1050
C4 2.6076 1.3213 3.8939 5.2152 1.0888 1.0888 5.8569 5.8569
C5 2.6076 3.8939 1.3213 5.2152 5.8569 5.8569 1.0888 1.0888
H6 3.3083 2.1050 4.5571 1.0888 5.8569 1.8583 6.4848 6.4848
H7 3.3083 2.1050 4.5571 1.0888 5.8569 1.8583 6.4848 6.4848
H8 3.3083 4.5571 2.1050 5.8569 1.0888 6.4848 6.4848 1.8583
H9 3.3083 4.5571 2.1050 5.8569 1.0888 6.4848 6.4848 1.8583
Maximum atom distance is 6.4848Å 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 121.416 C2 C4 H7 121.416
C3 C5 H8 121.416 C3 C5 H9 121.416
H6 C4 H7 117.168 H8 C5 H9 117.168

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