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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

MP2/TZVP


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 1.2774   1.2774 0.0000 0.0000
C3 0.0000 0.0000 -1.2774   -1.2774 0.0000 0.0000
C4 0.0000 0.0000 2.5938   2.5938 0.0000 0.0000
C5 0.0000 0.0000 -2.5938   -2.5938 0.0000 0.0000
H6 0.0000 0.9288 3.1513   3.1513 0.9288 0.0000
H7 0.0000 -0.9288 3.1513   3.1513 -0.9288 0.0000
H8 0.9288 0.0000 -3.1513   -3.1513 0.0000 0.9288
H9 -0.9288 0.0000 -3.1513   -3.1513 0.0000 -0.9288
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9
C1 1.2774 1.2774 2.5938 2.5938 3.2853 3.2853 3.2853 3.2853
C2 1.2774 2.5549 1.3164 3.8713 2.0914 2.0914 4.5251 4.5251
C3 1.2774 2.5549 3.8713 1.3164 4.5251 4.5251 2.0914 2.0914
C4 2.5938 1.3164 3.8713 5.1876 1.0832 1.0832 5.8197 5.8197
C5 2.5938 3.8713 1.3164 5.1876 5.8197 5.8197 1.0832 1.0832
H6 3.2853 2.0914 4.5251 1.0832 5.8197 1.8576 6.4380 6.4380
H7 3.2853 2.0914 4.5251 1.0832 5.8197 1.8576 6.4380 6.4380
H8 3.2853 4.5251 2.0914 5.8197 1.0832 6.4380 6.4380 1.8576
H9 3.2853 4.5251 2.0914 5.8197 1.0832 6.4380 6.4380 1.8576
Maximum atom distance is 6.4380Å 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 120.973 C2 C4 H7 120.973
C3 C5 H8 120.973 C3 C5 H9 120.973
H6 C4 H7 118.054 H8 C5 H9 118.054

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