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

B3LYP/STO-3G


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 1.2865   1.2865 0.0000 0.0000
C3 0.0000 0.0000 -1.2865   -1.2865 0.0000 0.0000
C4 0.0000 0.0000 2.6096   2.6096 0.0000 0.0000
C5 0.0000 0.0000 -2.6096   -2.6096 0.0000 0.0000
H6 0.0000 0.9347 3.1906   3.1906 0.9347 0.0000
H7 0.0000 -0.9347 3.1906   3.1906 -0.9347 0.0000
H8 0.9347 0.0000 -3.1906   -3.1906 0.0000 0.9347
H9 -0.9347 0.0000 -3.1906   -3.1906 0.0000 -0.9347
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2865 1.2865 2.6096 2.6096 3.3246 3.3246 3.3246 3.3246
C2 1.2865 2.5730 1.3231 3.8961 2.1211 2.1211 4.5736 4.5736
C3 1.2865 2.5730 3.8961 1.3231 4.5736 4.5736 2.1211 2.1211
C4 2.6096 1.3231 3.8961 5.2192 1.1005 1.1005 5.8750 5.8750
C5 2.6096 3.8961 1.3231 5.2192 5.8750 5.8750 1.1005 1.1005
H6 3.3246 2.1211 4.5736 1.1005 5.8750 1.8693 6.5166 6.5166
H7 3.3246 2.1211 4.5736 1.1005 5.8750 1.8693 6.5166 6.5166
H8 3.3246 4.5736 2.1211 5.8750 1.1005 6.5166 6.5166 1.8693
H9 3.3246 4.5736 2.1211 5.8750 1.1005 6.5166 6.5166 1.8693
Maximum atom distance is 6.5166Å 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 121.864 C2 C4 H7 121.864
C3 C5 H8 121.864 C3 C5 H9 121.864
H6 C4 H7 116.272 H8 C5 H9 116.272

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