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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

B97D3/6-311G**


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 2.1679   0.0000 0.0000 2.1679
B3 0.0000 1.2735 -0.1437   -0.4887 1.1759 -0.1437
B4 1.2735 0.0000 -0.1437   1.1759 0.4887 -0.1437
B5 0.0000 -1.2735 -0.1437   0.4887 -1.1759 -0.1437
B6 -1.2735 0.0000 -0.1437   -1.1759 -0.4887 -0.1437
H7 0.0000 2.4527 -0.0027   -0.9413 2.2649 -0.0027
H8 2.4527 0.0000 -0.0027   2.2649 0.9413 -0.0027
H9 0.0000 -2.4527 -0.0027   0.9413 -2.2649 -0.0027
H10 -2.4527 0.0000 -0.0027   -2.2649 -0.9413 -0.0027
H11 0.9600 0.9600 -1.0485   0.5180 1.2549 -1.0485
H12 0.9600 -0.9600 -1.0485   1.2549 -0.5180 -1.0485
H13 -0.9600 -0.9600 -1.0485   -0.5180 -1.2549 -1.0485
H14 -0.9600 0.9600 -1.0485   -1.2549 0.5180 -1.0485
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1855 1.7000 1.7000 1.7000 1.7000 2.6432 2.6432 2.6432 2.6432 2.4428 2.4428 2.4428 2.4428
H2 1.1855 2.6392 2.6392 2.6392 2.6392 3.2753 3.2753 3.2753 3.2753 3.4912 3.4912 3.4912 3.4912
B3 1.7000 2.6392 1.8009 2.5469 1.8009 1.1877 2.7672 3.7288 2.7672 1.3559 2.5939 2.5939 1.3559
B4 1.7000 2.6392 1.8009 1.8009 2.5469 2.7672 1.1877 2.7672 3.7288 1.3559 1.3559 2.5939 2.5939
B5 1.7000 2.6392 2.5469 1.8009 1.8009 3.7288 2.7672 1.1877 2.7672 2.5939 1.3559 1.3559 2.5939
B6 1.7000 2.6392 1.8009 2.5469 1.8009 2.7672 3.7288 2.7672 1.1877 2.5939 2.5939 1.3559 1.3559
H7 2.6432 3.2753 1.1877 2.7672 3.7288 2.7672 3.4687 4.9054 3.4687 2.0599 3.6962 3.6962 2.0599
H8 2.6432 3.2753 2.7672 1.1877 2.7672 3.7288 3.4687 3.4687 4.9054 2.0599 2.0599 3.6962 3.6962
H9 2.6432 3.2753 3.7288 2.7672 1.1877 2.7672 4.9054 3.4687 3.4687 3.6962 2.0599 2.0599 3.6962
H10 2.6432 3.2753 2.7672 3.7288 2.7672 1.1877 3.4687 4.9054 3.4687 3.6962 3.6962 2.0599 2.0599
H11 2.4428 3.4912 1.3559 1.3559 2.5939 2.5939 2.0599 2.0599 3.6962 3.6962 1.9200 2.7153 1.9200
H12 2.4428 3.4912 2.5939 1.3559 1.3559 2.5939 3.6962 2.0599 2.0599 3.6962 1.9200 1.9200 2.7153
H13 2.4428 3.4912 2.5939 2.5939 1.3559 1.3559 3.6962 3.6962 2.0599 2.0599 2.7153 1.9200 1.9200
H14 2.4428 3.4912 1.3559 2.5939 2.5939 1.3559 2.0599 3.6962 3.6962 2.0599 1.9200 2.7153 1.9200
Maximum atom distance is 4.9054Å 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 58.015 B1 B3 B6 58.015
B1 B4 B3 58.015 B1 B4 B5 58.015
B1 B5 B6 58.015 B2 B1 B3 131.486
B2 B1 B4 131.486 B2 B1 B5 131.486
B2 B1 B6 131.486 B3 B1 B4 63.971
B3 B1 B5 97.027 B3 B1 B6 63.971
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 63.971 B4 B1 B6 97.027
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 63.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.695 B1 B3 H11 105.595
B1 B3 H14 105.595 B1 B4 H11 105.595
B1 B4 H12 105.595 B1 B5 H9 131.695
B1 B5 H12 105.595 B1 B5 H13 105.595
B1 B6 H10 131.695 B1 B6 H13 105.595
B1 B6 H14 105.595 B3 B4 H8 134.596
B3 B4 H11 48.384 B3 B4 H12 109.706
B3 B6 H10 134.596 B3 B6 H13 109.706
B3 B6 H14 48.384 B3 H11 B4 83.232
B3 H14 B6 83.232 B4 B3 H7 134.596
B4 B3 H11 48.384 B4 B3 H14 109.706
B4 B5 H9 134.596 B4 B5 H12 48.384
B4 B5 H13 109.706 B4 H12 B5 83.232
B5 B4 H8 134.596 B5 B4 H11 109.706
B5 B4 H12 48.384 B5 B6 H10 134.596
B5 B6 H13 48.384 B5 B6 H14 109.706
B5 H13 B6 83.232 B6 B3 H7 134.596
B6 B3 H11 109.706 B6 B3 H14 48.384
B6 B5 H9 134.596 B6 B5 H12 109.706
B6 B5 H13 48.384 H7 B3 H11 107.985
H7 B3 H14 107.985 H8 B4 H11 107.985
H8 B4 H12 107.985 H9 B5 H12 107.985
H9 B5 H13 107.985 H10 B6 H13 107.985
H10 B6 H14 107.985

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