return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H4 (pentatetraene) 1A1 D2D

1910171554
InChI=1S/C5H4/c1-3-5-4-2/h1-2H2 INChIKey=UNSWNZFTRPSXHQ-UHFFFAOYSA-N

QCISD/Def2TZVPP


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 1.2794   1.2794 0.0000 0.0000
C3 0.0000 0.0000 -1.2794   -1.2794 0.0000 0.0000
C4 0.0000 0.0000 2.5941   2.5941 0.0000 0.0000
C5 0.0000 0.0000 -2.5941   -2.5941 0.0000 0.0000
H6 0.0000 0.9282 3.1498   3.1498 0.9282 0.0000
H7 0.0000 -0.9282 3.1498   3.1498 -0.9282 0.0000
H8 0.9282 0.0000 -3.1498   -3.1498 0.0000 0.9282
H9 -0.9282 0.0000 -3.1498   -3.1498 0.0000 -0.9282
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2794 1.2794 2.5941 2.5941 3.2837 3.2837 3.2837 3.2837
C2 1.2794 2.5587 1.3147 3.8734 2.0881 2.0881 4.5254 4.5254
C3 1.2794 2.5587 3.8734 1.3147 4.5254 4.5254 2.0881 2.0881
C4 2.5941 1.3147 3.8734 5.1882 1.0818 1.0818 5.8184 5.8184
C5 2.5941 3.8734 1.3147 5.1882 5.8184 5.8184 1.0818 1.0818
H6 3.2837 2.0881 4.5254 1.0818 5.8184 1.8564 6.4349 6.4349
H7 3.2837 2.0881 4.5254 1.0818 5.8184 1.8564 6.4349 6.4349
H8 3.2837 4.5254 2.0881 5.8184 1.0818 6.4349 6.4349 1.8564
H9 3.2837 4.5254 2.0881 5.8184 1.0818 6.4349 6.4349 1.8564
Maximum atom distance is 6.4349Å 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 120.908 C2 C4 H7 120.908
C3 C5 H8 120.908 C3 C5 H9 120.908
H6 C4 H7 118.183 H8 C5 H9 118.183

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