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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

B97D3/aug-cc-pVTZ


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 1.2773   1.2773 0.0000 0.0000
C3 0.0000 0.0000 -1.2773   -1.2773 0.0000 0.0000
C4 0.0000 0.0000 2.5917   2.5917 0.0000 0.0000
C5 0.0000 0.0000 -2.5917   -2.5917 0.0000 0.0000
H6 0.0000 0.9294 3.1583   3.1583 0.9294 0.0000
H7 0.0000 -0.9294 3.1583   3.1583 -0.9294 0.0000
H8 0.9294 0.0000 -3.1583   -3.1583 0.0000 0.9294
H9 -0.9294 0.0000 -3.1583   -3.1583 0.0000 -0.9294
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2773 1.2773 2.5917 2.5917 3.2922 3.2922 3.2922 3.2922
C2 1.2773 2.5545 1.3144 3.8689 2.0981 2.0981 4.5319 4.5319
C3 1.2773 2.5545 3.8689 1.3144 4.5319 4.5319 2.0981 2.0981
C4 2.5917 1.3144 3.8689 5.1834 1.0885 1.0885 5.8246 5.8246
C5 2.5917 3.8689 1.3144 5.1834 5.8246 5.8246 1.0885 1.0885
H6 3.2922 2.0981 4.5319 1.0885 5.8246 1.8588 6.4519 6.4519
H7 3.2922 2.0981 4.5319 1.0885 5.8246 1.8588 6.4519 6.4519
H8 3.2922 4.5319 2.0981 5.8246 1.0885 6.4519 6.4519 1.8588
H9 3.2922 4.5319 2.0981 5.8246 1.0885 6.4519 6.4519 1.8588
Maximum atom distance is 6.4519Å 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 121.369 C2 C4 H7 121.369
C3 C5 H8 121.369 C3 C5 H9 121.369
H6 C4 H7 117.263 H8 C5 H9 117.263

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