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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

MP3/6-31+G**


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 1.2838   1.2838 0.0000 0.0000
C3 0.0000 0.0000 -1.2838   -1.2838 0.0000 0.0000
C4 0.0000 0.0000 2.6029   2.6029 0.0000 0.0000
C5 0.0000 0.0000 -2.6029   -2.6029 0.0000 0.0000
H6 0.0000 0.9257 3.1605   3.1605 0.0378 0.9249
H7 0.0000 -0.9257 3.1605   3.1605 -0.0378 -0.9249
H8 0.9257 0.0000 -3.1605   -3.1605 0.9249 -0.0378
H9 -0.9257 0.0000 -3.1605   -3.1605 -0.9249 0.0378
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2838 1.2838 2.6029 2.6029 3.2932 3.2932 3.2932 3.2932
C2 1.2838 2.5677 1.3191 3.8868 2.0925 2.0925 4.5397 4.5397
C3 1.2838 2.5677 3.8868 1.3191 4.5397 4.5397 2.0925 2.0925
C4 2.6029 1.3191 3.8868 5.2059 1.0807 1.0807 5.8373 5.8373
C5 2.6029 3.8868 1.3191 5.2059 5.8373 5.8373 1.0807 1.0807
H6 3.2932 2.0925 4.5397 1.0807 5.8373 1.8514 6.4551 6.4551
H7 3.2932 2.0925 4.5397 1.0807 5.8373 1.8514 6.4551 6.4551
H8 3.2932 4.5397 2.0925 5.8373 1.0807 6.4551 6.4551 1.8514
H9 3.2932 4.5397 2.0925 5.8373 1.0807 6.4551 6.4551 1.8514
Maximum atom distance is 6.4551Å 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 121.059 C2 C4 H7 121.059
C3 C5 H8 121.059 C3 C5 H9 121.059
H6 C4 H7 117.882 H8 C5 H9 117.882

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