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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

B2PLYP=FULLultrafine/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 0.9778   0.0000 0.0000 0.9778
H2 0.0000 0.0000 2.1555   0.0000 0.0000 2.1555
B3 0.0000 1.2716 -0.1436   -0.8140 0.9768 -0.1436
B4 1.2716 0.0000 -0.1436   0.9768 0.8140 -0.1436
B5 0.0000 -1.2716 -0.1436   0.8140 -0.9768 -0.1436
B6 -1.2716 0.0000 -0.1436   -0.9768 -0.8140 -0.1436
H7 0.0000 2.4430 -0.0048   -1.5640 1.8768 -0.0048
H8 2.4430 0.0000 -0.0048   1.8768 1.5640 -0.0048
H9 0.0000 -2.4430 -0.0048   1.5640 -1.8768 -0.0048
H10 -2.4430 0.0000 -0.0048   -1.8768 -1.5640 -0.0048
H11 0.9538 0.9538 -1.0382   0.1221 1.3434 -1.0382
H12 0.9538 -0.9538 -1.0382   1.3434 -0.1221 -1.0382
H13 -0.9538 -0.9538 -1.0382   -0.1221 -1.3434 -1.0382
H14 -0.9538 0.9538 -1.0382   -1.3434 0.1221 -1.0382
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1776 1.6955 1.6955 1.6955 1.6955 2.6332 2.6332 2.6332 2.6332 2.4257 2.4257 2.4257 2.4257
H2 1.1776 2.6273 2.6273 2.6273 2.6273 3.2611 3.2611 3.2611 3.2611 3.4668 3.4668 3.4668 3.4668
B3 1.6955 2.6273 1.7983 2.5431 1.7983 1.1796 2.7576 3.7172 2.7576 1.3457 2.5812 2.5812 1.3457
B4 1.6955 2.6273 1.7983 1.7983 2.5431 2.7576 1.1796 2.7576 3.7172 1.3457 1.3457 2.5812 2.5812
B5 1.6955 2.6273 2.5431 1.7983 1.7983 3.7172 2.7576 1.1796 2.7576 2.5812 1.3457 1.3457 2.5812
B6 1.6955 2.6273 1.7983 2.5431 1.7983 2.7576 3.7172 2.7576 1.1796 2.5812 2.5812 1.3457 1.3457
H7 2.6332 3.2611 1.1796 2.7576 3.7172 2.7576 3.4549 4.8860 3.4549 2.0482 3.6765 3.6765 2.0482
H8 2.6332 3.2611 2.7576 1.1796 2.7576 3.7172 3.4549 3.4549 4.8860 2.0482 2.0482 3.6765 3.6765
H9 2.6332 3.2611 3.7172 2.7576 1.1796 2.7576 4.8860 3.4549 3.4549 3.6765 2.0482 2.0482 3.6765
H10 2.6332 3.2611 2.7576 3.7172 2.7576 1.1796 3.4549 4.8860 3.4549 3.6765 3.6765 2.0482 2.0482
H11 2.4257 3.4668 1.3457 1.3457 2.5812 2.5812 2.0482 2.0482 3.6765 3.6765 1.9077 2.6979 1.9077
H12 2.4257 3.4668 2.5812 1.3457 1.3457 2.5812 3.6765 2.0482 2.0482 3.6765 1.9077 1.9077 2.6979
H13 2.4257 3.4668 2.5812 2.5812 1.3457 1.3457 3.6765 3.6765 2.0482 2.0482 2.6979 1.9077 1.9077
H14 2.4257 3.4668 1.3457 2.5812 2.5812 1.3457 2.0482 3.6765 3.6765 2.0482 1.9077 2.6979 1.9077
Maximum atom distance is 4.8860Å 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 57.973 B1 B3 B6 57.973
B1 B4 B3 57.973 B1 B4 B5 57.973
B1 B5 B6 57.973 B2 B1 B3 131.411
B2 B1 B4 131.411 B2 B1 B5 131.411
B2 B1 B6 131.411 B3 B1 B4 64.054
B3 B1 B5 97.178 B3 B1 B6 64.054
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 64.054 B4 B1 B6 97.178
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 64.054
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.829 B1 B3 H11 105.226
B1 B3 H14 105.226 B1 B4 H11 105.226
B1 B4 H12 105.226 B1 B5 H9 131.829
B1 B5 H12 105.226 B1 B5 H13 105.226
B1 B6 H10 131.829 B1 B6 H13 105.226
B1 B6 H14 105.226 B3 B4 H8 134.603
B3 B4 H11 48.076 B3 B4 H12 109.527
B3 B6 H10 134.603 B3 B6 H13 109.527
B3 B6 H14 48.076 B3 H11 B4 83.848
B3 H14 B6 83.848 B4 B3 H7 134.603
B4 B3 H11 48.076 B4 B3 H14 109.527
B4 B5 H9 134.603 B4 B5 H12 48.076
B4 B5 H13 109.527 B4 H12 B5 83.848
B5 B4 H8 134.603 B5 B4 H11 109.527
B5 B4 H12 48.076 B5 B6 H10 134.603
B5 B6 H13 48.076 B5 B6 H14 109.527
B5 H13 B6 83.848 B6 B3 H7 134.603
B6 B3 H11 109.527 B6 B3 H14 48.076
B6 B5 H9 134.603 B6 B5 H12 109.527
B6 B5 H13 48.076 H7 B3 H11 108.221
H7 B3 H14 108.221 H8 B4 H11 108.221
H8 B4 H12 108.221 H9 B5 H12 108.221
H9 B5 H13 108.221 H10 B6 H13 108.221
H10 B6 H14 108.221

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