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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

B2PLYP=FULL/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 1.2803   1.2803 0.0000 0.0000
C3 0.0000 0.0000 -1.2803   -1.2803 0.0000 0.0000
C4 0.0000 0.0000 2.5966   2.5966 0.0000 0.0000
C5 0.0000 0.0000 -2.5966   -2.5966 0.0000 0.0000
H6 0.0000 0.9263 3.1641   3.1641 0.9263 0.0000
H7 0.0000 -0.9263 3.1641   3.1641 -0.9263 0.0000
H8 0.9263 0.0000 -3.1641   -3.1641 0.0000 0.9263
H9 -0.9263 0.0000 -3.1641   -3.1641 0.0000 -0.9263
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2803 1.2803 2.5966 2.5966 3.2969 3.2969 3.2969 3.2969
C2 1.2803 2.5605 1.3163 3.8768 2.0993 2.0993 4.5399 4.5399
C3 1.2803 2.5605 3.8768 1.3163 4.5399 4.5399 2.0993 2.0993
C4 2.5966 1.3163 3.8768 5.1931 1.0864 1.0864 5.8347 5.8347
C5 2.5966 3.8768 1.3163 5.1931 5.8347 5.8347 1.0864 1.0864
H6 3.2969 2.0993 4.5399 1.0864 5.8347 1.8526 6.4624 6.4624
H7 3.2969 2.0993 4.5399 1.0864 5.8347 1.8526 6.4624 6.4624
H8 3.2969 4.5399 2.0993 5.8347 1.0864 6.4624 6.4624 1.8526
H9 3.2969 4.5399 2.0993 5.8347 1.0864 6.4624 6.4624 1.8526
Maximum atom distance is 6.4624Å 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 121.496 C2 C4 H7 121.496
C3 C5 H8 121.496 C3 C5 H9 121.496
H6 C4 H7 117.008 H8 C5 H9 117.008

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