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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

QCISD/6-31G*


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9760   0.0000 0.0000 0.9760
H2 0.0000 0.0000 2.1636   0.0000 0.0000 2.1636
B3 0.0000 1.2683 -0.1448   0.9629 0.8254 -0.1448
B4 1.2683 0.0000 -0.1448   -0.8254 0.9629 -0.1448
B5 0.0000 -1.2683 -0.1448   -0.9629 -0.8254 -0.1448
B6 -1.2683 0.0000 -0.1448   0.8254 -0.9629 -0.1448
H7 0.0000 2.4488 0.0019   1.8593 1.5937 0.0019
H8 2.4488 0.0000 0.0019   -1.5937 1.8593 0.0019
H9 0.0000 -2.4488 0.0019   -1.8593 -1.5937 0.0019
H10 -2.4488 0.0000 0.0019   1.5937 -1.8593 0.0019
H11 0.9565 0.9565 -1.0388   0.1037 1.3487 -1.0388
H12 0.9565 -0.9565 -1.0388   -1.3487 0.1037 -1.0388
H13 -0.9565 -0.9565 -1.0388   -0.1037 -1.3487 -1.0388
H14 -0.9565 0.9565 -1.0388   1.3487 -0.1037 -1.0388
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1876 1.6926 1.6926 1.6926 1.6926 2.6355 2.6355 2.6355 2.6355 2.4267 2.4267 2.4267 2.4267
H2 1.1876 2.6339 2.6339 2.6339 2.6339 3.2664 3.2664 3.2664 3.2664 3.4763 3.4763 3.4763 3.4763
B3 1.6926 2.6339 1.7936 2.5365 1.7936 1.1896 2.7617 3.7200 2.7617 1.3458 2.5814 2.5814 1.3458
B4 1.6926 2.6339 1.7936 1.7936 2.5365 2.7617 1.1896 2.7617 3.7200 1.3458 1.3458 2.5814 2.5814
B5 1.6926 2.6339 2.5365 1.7936 1.7936 3.7200 2.7617 1.1896 2.7617 2.5814 1.3458 1.3458 2.5814
B6 1.6926 2.6339 1.7936 2.5365 1.7936 2.7617 3.7200 2.7617 1.1896 2.5814 2.5814 1.3458 1.3458
H7 2.6355 3.2664 1.1896 2.7617 3.7200 2.7617 3.4632 4.8976 3.4632 2.0555 3.6870 3.6870 2.0555
H8 2.6355 3.2664 2.7617 1.1896 2.7617 3.7200 3.4632 3.4632 4.8976 2.0555 2.0555 3.6870 3.6870
H9 2.6355 3.2664 3.7200 2.7617 1.1896 2.7617 4.8976 3.4632 3.4632 3.6870 2.0555 2.0555 3.6870
H10 2.6355 3.2664 2.7617 3.7200 2.7617 1.1896 3.4632 4.8976 3.4632 3.6870 3.6870 2.0555 2.0555
H11 2.4267 3.4763 1.3458 1.3458 2.5814 2.5814 2.0555 2.0555 3.6870 3.6870 1.9130 2.7053 1.9130
H12 2.4267 3.4763 2.5814 1.3458 1.3458 2.5814 3.6870 2.0555 2.0555 3.6870 1.9130 1.9130 2.7053
H13 2.4267 3.4763 2.5814 2.5814 1.3458 1.3458 3.6870 3.6870 2.0555 2.0555 2.7053 1.9130 1.9130
H14 2.4267 3.4763 1.3458 2.5814 2.5814 1.3458 2.0555 3.6870 3.6870 2.0555 1.9130 2.7053 1.9130
Maximum atom distance is 4.8976Å 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 58.005 B1 B3 B6 58.005
B1 B4 B3 58.005 B1 B4 B5 58.005
B1 B5 B6 58.005 B2 B1 B3 131.469
B2 B1 B4 131.469 B2 B1 B5 131.469
B2 B1 B6 131.469 B3 B1 B4 63.990
B3 B1 B5 97.062 B3 B1 B6 63.990
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 63.990 B4 B1 B6 97.062
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 63.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.446 B1 B3 H11 105.443
B1 B3 H14 105.443 B1 B4 H11 105.443
B1 B4 H12 105.443 B1 B5 H9 131.446
B1 B5 H12 105.443 B1 B5 H13 105.443
B1 B6 H10 131.446 B1 B6 H13 105.443
B1 B6 H14 105.443 B3 B4 H8 134.564
B3 B4 H11 48.213 B3 B4 H12 109.800
B3 B6 H10 134.564 B3 B6 H13 109.800
B3 B6 H14 48.213 B3 H11 B4 83.574
B3 H14 B6 83.574 B4 B3 H7 134.564
B4 B3 H11 48.213 B4 B3 H14 109.800
B4 B5 H9 134.564 B4 B5 H12 48.213
B4 B5 H13 109.800 B4 H12 B5 83.574
B5 B4 H8 134.564 B5 B4 H11 109.800
B5 B4 H12 48.213 B5 B6 H10 134.564
B5 B6 H13 48.213 B5 B6 H14 109.800
B5 H13 B6 83.574 B6 B3 H7 134.564
B6 B3 H11 109.800 B6 B3 H14 48.213
B6 B5 H9 134.564 B6 B5 H12 109.800
B6 B5 H13 48.213 H7 B3 H11 108.169
H7 B3 H14 108.169 H8 B4 H11 108.169
H8 B4 H12 108.169 H9 B5 H12 108.169
H9 B5 H13 108.169 H10 B6 H13 108.169
H10 B6 H14 108.169

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