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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

HSEh1PBE/6-311+G(3df,2p)


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 1.2714   1.2714 0.0000 0.0000
C3 0.0000 0.0000 -1.2714   -1.2714 0.0000 0.0000
C4 0.0000 0.0000 2.5769   2.5769 0.0000 0.0000
C5 0.0000 0.0000 -2.5769   -2.5769 0.0000 0.0000
H6 0.0000 0.9274 3.1395   3.1395 0.8921 0.2532
H7 0.0000 -0.9274 3.1395   3.1395 -0.8921 -0.2532
H8 0.9274 0.0000 -3.1395   -3.1395 -0.2532 0.8921
H9 -0.9274 0.0000 -3.1395   -3.1395 0.2532 -0.8921
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2714 1.2714 2.5769 2.5769 3.2736 3.2736 3.2736 3.2736
C2 1.2714 2.5427 1.3055 3.8483 2.0857 2.0857 4.5073 4.5073
C3 1.2714 2.5427 3.8483 1.3055 4.5073 4.5073 2.0857 2.0857
C4 2.5769 1.3055 3.8483 5.1538 1.0847 1.0847 5.7912 5.7912
C5 2.5769 3.8483 1.3055 5.1538 5.7912 5.7912 1.0847 1.0847
H6 3.2736 2.0857 4.5073 1.0847 5.7912 1.8547 6.4146 6.4146
H7 3.2736 2.0857 4.5073 1.0847 5.7912 1.8547 6.4146 6.4146
H8 3.2736 4.5073 2.0857 5.7912 1.0847 6.4146 6.4146 1.8547
H9 3.2736 4.5073 2.0857 5.7912 1.0847 6.4146 6.4146 1.8547
Maximum atom distance is 6.4146Å 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 121.246 C2 C4 H7 121.246
C3 C5 H8 121.246 C3 C5 H9 121.246
H6 C4 H7 117.508 H8 C5 H9 117.508

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