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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

MP2/aug-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 1.2953   1.2953 0.0000 0.0000
C3 0.0000 0.0000 -1.2953   -1.2953 0.0000 0.0000
C4 0.0000 0.0000 2.6295   2.6295 0.0000 0.0000
C5 0.0000 0.0000 -2.6295   -2.6295 0.0000 0.0000
H6 0.0000 0.9399 3.1897   3.1897 0.9399 0.0000
H7 0.0000 -0.9399 3.1897   3.1897 -0.9399 0.0000
H8 0.9399 0.0000 -3.1897   -3.1897 0.0000 0.9399
H9 -0.9399 0.0000 -3.1897   -3.1897 0.0000 -0.9399
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2953 1.2953 2.6295 2.6295 3.3253 3.3253 3.3253 3.3253
C2 1.2953 2.5907 1.3342 3.9249 2.1147 2.1147 4.5825 4.5825
C3 1.2953 2.5907 3.9249 1.3342 4.5825 4.5825 2.1147 2.1147
C4 2.6295 1.3342 3.9249 5.2591 1.0941 1.0941 5.8946 5.8946
C5 2.6295 3.9249 1.3342 5.2591 5.8946 5.8946 1.0941 1.0941
H6 3.3253 2.1147 4.5825 1.0941 5.8946 1.8797 6.5164 6.5164
H7 3.3253 2.1147 4.5825 1.0941 5.8946 1.8797 6.5164 6.5164
H8 3.3253 4.5825 2.1147 5.8946 1.0941 6.5164 6.5164 1.8797
H9 3.3253 4.5825 2.1147 5.8946 1.0941 6.5164 6.5164 1.8797
Maximum atom distance is 6.5164Å 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 120.795 C2 C4 H7 120.795
C3 C5 H8 120.795 C3 C5 H9 120.795
H6 C4 H7 118.410 H8 C5 H9 118.410

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