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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

HF/6-31G


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 1.2718   1.2718 0.0000 0.0000
C3 0.0000 0.0000 -1.2718   -1.2718 0.0000 0.0000
C4 0.0000 0.0000 2.5758   2.5758 0.0000 0.0000
C5 0.0000 0.0000 -2.5758   -2.5758 0.0000 0.0000
H6 0.0000 0.9163 3.1356   3.1356 -0.2584 0.8791
H7 0.0000 -0.9163 3.1356   3.1356 0.2584 -0.8791
H8 0.9163 0.0000 -3.1356   -3.1356 0.8791 0.2584
H9 -0.9163 0.0000 -3.1356   -3.1356 -0.8791 -0.2584
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2718 1.2718 2.5758 2.5758 3.2667 3.2667 3.2667 3.2667
C2 1.2718 2.5436 1.3040 3.8476 2.0768 2.0768 4.5016 4.5016
C3 1.2718 2.5436 3.8476 1.3040 4.5016 4.5016 2.0768 2.0768
C4 2.5758 1.3040 3.8476 5.1517 1.0737 1.0737 5.7844 5.7844
C5 2.5758 3.8476 1.3040 5.1517 5.7844 5.7844 1.0737 1.0737
H6 3.2667 2.0768 4.5016 1.0737 5.7844 1.8325 6.4037 6.4037
H7 3.2667 2.0768 4.5016 1.0737 5.7844 1.8325 6.4037 6.4037
H8 3.2667 4.5016 2.0768 5.7844 1.0737 6.4037 6.4037 1.8325
H9 3.2667 4.5016 2.0768 5.7844 1.0737 6.4037 6.4037 1.8325
Maximum atom distance is 6.4037Å 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 121.422 C2 C4 H7 121.422
C3 C5 H8 121.422 C3 C5 H9 121.422
H6 C4 H7 117.157 H8 C5 H9 117.157

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