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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

B1B95/6-31G


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9790   0.0000 0.0000 0.9790
H2 0.0000 0.0000 2.1568   0.0000 0.0000 2.1568
B3 0.0000 1.2714 -0.1452   1.2636 -0.1403 -0.1452
B4 1.2714 0.0000 -0.1452   0.1403 1.2636 -0.1452
B5 0.0000 -1.2714 -0.1452   -1.2636 0.1403 -0.1452
B6 -1.2714 0.0000 -0.1452   -0.1403 -1.2636 -0.1452
H7 0.0000 2.4411 0.0064   2.4262 -0.2694 0.0064
H8 2.4411 0.0000 0.0064   0.2694 2.4262 0.0064
H9 0.0000 -2.4411 0.0064   -2.4262 0.2694 0.0064
H10 -2.4411 0.0000 0.0064   -0.2694 -2.4262 0.0064
H11 0.9609 0.9609 -1.0435   1.0610 0.8490 -1.0435
H12 0.9609 -0.9609 -1.0435   -0.8490 1.0610 -1.0435
H13 -0.9609 -0.9609 -1.0435   -1.0610 -0.8490 -1.0435
H14 -0.9609 0.9609 -1.0435   0.8490 -1.0610 -1.0435
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1778 1.6971 1.6971 1.6971 1.6971 2.6278 2.6278 2.6278 2.6278 2.4367 2.4367 2.4367 2.4367
H2 1.1778 2.6297 2.6297 2.6297 2.6297 3.2532 3.2532 3.2532 3.2532 3.4769 3.4769 3.4769 3.4769
B3 1.6971 2.6297 1.7980 2.5428 1.7980 1.1795 2.7565 3.7156 2.7565 1.3516 2.5910 2.5910 1.3516
B4 1.6971 2.6297 1.7980 1.7980 2.5428 2.7565 1.1795 2.7565 3.7156 1.3516 1.3516 2.5910 2.5910
B5 1.6971 2.6297 2.5428 1.7980 1.7980 3.7156 2.7565 1.1795 2.7565 2.5910 1.3516 1.3516 2.5910
B6 1.6971 2.6297 1.7980 2.5428 1.7980 2.7565 3.7156 2.7565 1.1795 2.5910 2.5910 1.3516 1.3516
H7 2.6278 3.2532 1.1795 2.7565 3.7156 2.7565 3.4523 4.8822 3.4523 2.0535 3.6877 3.6877 2.0535
H8 2.6278 3.2532 2.7565 1.1795 2.7565 3.7156 3.4523 3.4523 4.8822 2.0535 2.0535 3.6877 3.6877
H9 2.6278 3.2532 3.7156 2.7565 1.1795 2.7565 4.8822 3.4523 3.4523 3.6877 2.0535 2.0535 3.6877
H10 2.6278 3.2532 2.7565 3.7156 2.7565 1.1795 3.4523 4.8822 3.4523 3.6877 3.6877 2.0535 2.0535
H11 2.4367 3.4769 1.3516 1.3516 2.5910 2.5910 2.0535 2.0535 3.6877 3.6877 1.9218 2.7178 1.9218
H12 2.4367 3.4769 2.5910 1.3516 1.3516 2.5910 3.6877 2.0535 2.0535 3.6877 1.9218 1.9218 2.7178
H13 2.4367 3.4769 2.5910 2.5910 1.3516 1.3516 3.6877 3.6877 2.0535 2.0535 2.7178 1.9218 1.9218
H14 2.4367 3.4769 1.3516 2.5910 2.5910 1.3516 2.0535 3.6877 3.6877 2.0535 1.9218 2.7178 1.9218
Maximum atom distance is 4.8822Å 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 58.014 B1 B3 B6 58.014
B1 B4 B3 58.014 B1 B4 B5 58.014
B1 B5 B6 58.014 B2 B1 B3 131.485
B2 B1 B4 131.485 B2 B1 B5 131.485
B2 B1 B6 131.485 B3 B1 B4 63.973
B3 B1 B5 97.031 B3 B1 B6 63.973
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 63.973 B4 B1 B6 97.031
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 63.973
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.131 B1 B3 H11 105.557
B1 B3 H14 105.557 B1 B4 H11 105.557
B1 B4 H12 105.557 B1 B5 H9 131.131
B1 B5 H12 105.557 B1 B5 H13 105.557
B1 B6 H10 131.131 B1 B6 H13 105.557
B1 B6 H14 105.557 B3 B4 H8 134.527
B3 B4 H11 48.306 B3 B4 H12 109.892
B3 B6 H10 134.527 B3 B6 H13 109.892
B3 B6 H14 48.306 B3 H11 B4 83.388
B3 H14 B6 83.388 B4 B3 H7 134.527
B4 B3 H11 48.306 B4 B3 H14 109.892
B4 B5 H9 134.527 B4 B5 H12 48.306
B4 B5 H13 109.892 B4 H12 B5 83.388
B5 B4 H8 134.527 B5 B4 H11 109.892
B5 B4 H12 48.306 B5 B6 H10 134.527
B5 B6 H13 48.306 B5 B6 H14 109.892
B5 H13 B6 83.388 B6 B3 H7 134.527
B6 B3 H11 109.892 B6 B3 H14 48.306
B6 B5 H9 134.527 B6 B5 H12 109.892
B6 B5 H13 48.306 H7 B3 H11 108.256
H7 B3 H14 108.256 H8 B4 H11 108.256
H8 B4 H12 108.256 H9 B5 H12 108.256
H9 B5 H13 108.256 H10 B6 H13 108.256
H10 B6 H14 108.256

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