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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

B3LYP/6-31+G**


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9772   0.0000 0.0000 0.9772
H2 0.0000 0.0000 2.1598   0.0000 0.0000 2.1598
B3 0.0000 1.2718 -0.1444   -0.8142 0.9771 -0.1444
B4 1.2718 0.0000 -0.1444   0.9771 0.8142 -0.1444
B5 0.0000 -1.2718 -0.1444   0.8142 -0.9771 -0.1444
B6 -1.2718 0.0000 -0.1444   -0.9771 -0.8142 -0.1444
H7 0.0000 2.4473 -0.0040   -1.5667 1.8801 -0.0040
H8 2.4473 0.0000 -0.0040   1.8801 1.5667 -0.0040
H9 0.0000 -2.4473 -0.0040   1.5667 -1.8801 -0.0040
H10 -2.4473 0.0000 -0.0040   -1.8801 -1.5667 -0.0040
H11 0.9590 0.9590 -1.0356   0.1228 1.3507 -1.0356
H12 0.9590 -0.9590 -1.0356   1.3507 -0.1228 -1.0356
H13 -0.9590 -0.9590 -1.0356   -0.1228 -1.3507 -1.0356
H14 -0.9590 0.9590 -1.0356   -1.3507 0.1228 -1.0356
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1826 1.6957 1.6957 1.6957 1.6957 2.6367 2.6367 2.6367 2.6367 2.4271 2.4271 2.4271 2.4271
H2 1.1826 2.6319 2.6319 2.6319 2.6319 3.2667 3.2667 3.2667 3.2667 3.4713 3.4713 3.4713 3.4713
B3 1.6957 2.6319 1.7987 2.5437 1.7987 1.1838 2.7616 3.7218 2.7616 1.3460 2.5867 2.5867 1.3460
B4 1.6957 2.6319 1.7987 1.7987 2.5437 2.7616 1.1838 2.7616 3.7218 1.3460 1.3460 2.5867 2.5867
B5 1.6957 2.6319 2.5437 1.7987 1.7987 3.7218 2.7616 1.1838 2.7616 2.5867 1.3460 1.3460 2.5867
B6 1.6957 2.6319 1.7987 2.5437 1.7987 2.7616 3.7218 2.7616 1.1838 2.5867 2.5867 1.3460 1.3460
H7 2.6367 3.2667 1.1838 2.7616 3.7218 2.7616 3.4610 4.8946 3.4610 2.0491 3.6861 3.6861 2.0491
H8 2.6367 3.2667 2.7616 1.1838 2.7616 3.7218 3.4610 3.4610 4.8946 2.0491 2.0491 3.6861 3.6861
H9 2.6367 3.2667 3.7218 2.7616 1.1838 2.7616 4.8946 3.4610 3.4610 3.6861 2.0491 2.0491 3.6861
H10 2.6367 3.2667 2.7616 3.7218 2.7616 1.1838 3.4610 4.8946 3.4610 3.6861 3.6861 2.0491 2.0491
H11 2.4271 3.4713 1.3460 1.3460 2.5867 2.5867 2.0491 2.0491 3.6861 3.6861 1.9181 2.7126 1.9181
H12 2.4271 3.4713 2.5867 1.3460 1.3460 2.5867 3.6861 2.0491 2.0491 3.6861 1.9181 1.9181 2.7126
H13 2.4271 3.4713 2.5867 2.5867 1.3460 1.3460 3.6861 3.6861 2.0491 2.0491 2.7126 1.9181 1.9181
H14 2.4271 3.4713 1.3460 2.5867 2.5867 1.3460 2.0491 3.6861 3.6861 2.0491 1.9181 2.7126 1.9181
Maximum atom distance is 4.8946Å 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 57.971 B1 B3 B6 57.971
B1 B4 B3 57.971 B1 B4 B5 57.971
B1 B5 B6 57.971 B2 B1 B3 131.408
B2 B1 B4 131.408 B2 B1 B5 131.408
B2 B1 B6 131.408 B3 B1 B4 64.057
B3 B1 B5 97.184 B3 B1 B6 64.057
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 64.057 B4 B1 B6 97.184
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 64.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.781 B1 B3 H11 105.285
B1 B3 H14 105.285 B1 B4 H11 105.285
B1 B4 H12 105.285 B1 B5 H9 131.781
B1 B5 H12 105.285 B1 B5 H13 105.285
B1 B6 H10 131.781 B1 B6 H13 105.285
B1 B6 H14 105.285 B3 B4 H8 134.597
B3 B4 H11 48.077 B3 B4 H12 109.846
B3 B6 H10 134.597 B3 B6 H13 109.846
B3 B6 H14 48.077 B3 H11 B4 83.846
B3 H14 B6 83.846 B4 B3 H7 134.597
B4 B3 H11 48.077 B4 B3 H14 109.846
B4 B5 H9 134.597 B4 B5 H12 48.077
B4 B5 H13 109.846 B4 H12 B5 83.846
B5 B4 H8 134.597 B5 B4 H11 109.846
B5 B4 H12 48.077 B5 B6 H10 134.597
B5 B6 H13 48.077 B5 B6 H14 109.846
B5 H13 B6 83.846 B6 B3 H7 134.597
B6 B3 H11 109.846 B6 B3 H14 48.077
B6 B5 H9 134.597 B6 B5 H12 109.846
B6 B5 H13 48.077 H7 B3 H11 108.015
H7 B3 H14 108.015 H8 B4 H11 108.015
H8 B4 H12 108.015 H9 B5 H12 108.015
H9 B5 H13 108.015 H10 B6 H13 108.015
H10 B6 H14 108.015

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