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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

B2PLYP=FULL/6-31G(2df,p)


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 1.2735   1.2735 0.0000 0.0000
C3 0.0000 0.0000 -1.2735   -1.2735 0.0000 0.0000
C4 0.0000 0.0000 2.5835   2.5835 0.0000 0.0000
C5 0.0000 0.0000 -2.5835   -2.5835 0.0000 0.0000
H6 0.0000 0.9257 3.1477   3.1477 0.9257 0.0000
H7 0.0000 -0.9257 3.1477   3.1477 -0.9257 0.0000
H8 0.9257 0.0000 -3.1477   -3.1477 0.0000 0.9257
H9 -0.9257 0.0000 -3.1477   -3.1477 0.0000 -0.9257
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2735 1.2735 2.5835 2.5835 3.2810 3.2810 3.2810 3.2810
C2 1.2735 2.5471 1.3099 3.8570 2.0903 2.0903 4.5171 4.5171
C3 1.2735 2.5471 3.8570 1.3099 4.5171 4.5171 2.0903 2.0903
C4 2.5835 1.3099 3.8570 5.1670 1.0841 1.0841 5.8055 5.8055
C5 2.5835 3.8570 1.3099 5.1670 5.8055 5.8055 1.0841 1.0841
H6 3.2810 2.0903 4.5171 1.0841 5.8055 1.8514 6.4301 6.4301
H7 3.2810 2.0903 4.5171 1.0841 5.8055 1.8514 6.4301 6.4301
H8 3.2810 4.5171 2.0903 5.8055 1.0841 6.4301 6.4301 1.8514
H9 3.2810 4.5171 2.0903 5.8055 1.0841 6.4301 6.4301 1.8514
Maximum atom distance is 6.4301Å 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 121.362 C2 C4 H7 121.362
C3 C5 H8 121.362 C3 C5 H9 121.362
H6 C4 H7 117.276 H8 C5 H9 117.276

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