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Geometry for B5H9 (pentaborane9) 1A1 C4V

1910171554
InChI=1S/B5H9/c6-1-5-2(6)8-4(5)9-3(5)7-1/h1-5H INChIKey=USBVLEBZPMQADS-UHFFFAOYSA-N

PBE1PBE/6-311G**


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9824   0.0000 0.0000 0.9824
H2 0.0000 0.0000 2.1646   0.0000 0.0000 2.1646
B3 0.0000 1.2647 -0.1426   -0.4752 1.1720 -0.1426
B4 1.2647 0.0000 -0.1426   1.1720 0.4752 -0.1426
B5 0.0000 -1.2647 -0.1426   0.4752 -1.1720 -0.1426
B6 -1.2647 0.0000 -0.1426   -1.1720 -0.4752 -0.1426
H7 0.0000 2.4423 -0.0108   -0.9178 2.2633 -0.0108
H8 2.4423 0.0000 -0.0108   2.2633 0.9178 -0.0108
H9 0.0000 -2.4423 -0.0108   0.9178 -2.2633 -0.0108
H10 -2.4423 0.0000 -0.0108   -2.2633 -0.9178 -0.0108
H11 0.9530 0.9530 -1.0450   0.5250 1.2413 -1.0450
H12 0.9530 -0.9530 -1.0450   1.2413 -0.5250 -1.0450
H13 -0.9530 -0.9530 -1.0450   -0.5250 -1.2413 -1.0450
H14 -0.9530 0.9530 -1.0450   -1.2413 0.5250 -1.0450
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1822 1.6926 1.6926 1.6926 1.6926 2.6366 2.6366 2.6366 2.6366 2.4345 2.4345 2.4345 2.4345
H2 1.1822 2.6311 2.6311 2.6311 2.6311 3.2707 3.2707 3.2707 3.2707 3.4811 3.4811 3.4811 3.4811
B3 1.6926 2.6311 1.7885 2.5293 1.7885 1.1850 2.7535 3.7093 2.7535 1.3489 2.5769 2.5769 1.3489
B4 1.6926 2.6311 1.7885 1.7885 2.5293 2.7535 1.1850 2.7535 3.7093 1.3489 1.3489 2.5769 2.5769
B5 1.6926 2.6311 2.5293 1.7885 1.7885 3.7093 2.7535 1.1850 2.7535 2.5769 1.3489 1.3489 2.5769
B6 1.6926 2.6311 1.7885 2.5293 1.7885 2.7535 3.7093 2.7535 1.1850 2.5769 2.5769 1.3489 1.3489
H7 2.6366 3.2707 1.1850 2.7535 3.7093 2.7535 3.4540 4.8847 3.4540 2.0484 3.6750 3.6750 2.0484
H8 2.6366 3.2707 2.7535 1.1850 2.7535 3.7093 3.4540 3.4540 4.8847 2.0484 2.0484 3.6750 3.6750
H9 2.6366 3.2707 3.7093 2.7535 1.1850 2.7535 4.8847 3.4540 3.4540 3.6750 2.0484 2.0484 3.6750
H10 2.6366 3.2707 2.7535 3.7093 2.7535 1.1850 3.4540 4.8847 3.4540 3.6750 3.6750 2.0484 2.0484
H11 2.4345 3.4811 1.3489 1.3489 2.5769 2.5769 2.0484 2.0484 3.6750 3.6750 1.9060 2.6955 1.9060
H12 2.4345 3.4811 2.5769 1.3489 1.3489 2.5769 3.6750 2.0484 2.0484 3.6750 1.9060 1.9060 2.6955
H13 2.4345 3.4811 2.5769 2.5769 1.3489 1.3489 3.6750 3.6750 2.0484 2.0484 2.6955 1.9060 1.9060
H14 2.4345 3.4811 1.3489 2.5769 2.5769 1.3489 2.0484 3.6750 3.6750 2.0484 1.9060 2.6955 1.9060
Maximum atom distance is 4.8847Å between atoms H7 and H9.
picture of pentaborane9
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 B4 58.108 B1 B3 B6 58.108
B1 B4 B3 58.108 B1 B4 B5 58.108
B1 B5 B6 58.108 B2 B1 B3 131.655
B2 B1 B4 131.655 B2 B1 B5 131.655
B2 B1 B6 131.655 B3 B1 B4 63.784
B3 B1 B5 96.690 B3 B1 B6 63.784
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 63.784 B4 B1 B6 96.690
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 63.784
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.959 B1 B3 H11 105.783
B1 B3 H14 105.783 B1 B4 H11 105.783
B1 B4 H12 105.783 B1 B5 H9 131.959
B1 B5 H12 105.783 B1 B5 H13 105.783
B1 B6 H10 131.959 B1 B6 H13 105.783
B1 B6 H14 105.783 B3 B4 H8 134.646
B3 B4 H11 48.476 B3 B4 H12 109.644
B3 B6 H10 134.646 B3 B6 H13 109.644
B3 B6 H14 48.476 B3 H11 B4 83.048
B3 H14 B6 83.048 B4 B3 H7 134.646
B4 B3 H11 48.476 B4 B3 H14 109.644
B4 B5 H9 134.646 B4 B5 H12 48.476
B4 B5 H13 109.644 B4 H12 B5 83.048
B5 B4 H8 134.646 B5 B4 H11 109.644
B5 B4 H12 48.476 B5 B6 H10 134.646
B5 B6 H13 48.476 B5 B6 H14 109.644
B5 H13 B6 83.048 B6 B3 H7 134.646
B6 B3 H11 109.644 B6 B3 H14 48.476
B6 B5 H9 134.646 B6 B5 H12 109.644
B6 B5 H13 48.476 H7 B3 H11 107.699
H7 B3 H14 107.699 H8 B4 H11 107.699
H8 B4 H12 107.699 H9 B5 H12 107.699
H9 B5 H13 107.699 H10 B6 H13 107.699
H10 B6 H14 107.699

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