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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

CID/3-21G*


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9796   0.0000 0.0000 0.9796
H2 0.0000 0.0000 2.1621   0.0000 0.0000 2.1621
B3 0.0000 1.2891 -0.1450   1.1883 -0.4996 -0.1450
B4 1.2891 0.0000 -0.1450   0.4996 1.1883 -0.1450
B5 0.0000 -1.2891 -0.1450   -1.1883 0.4996 -0.1450
B6 -1.2891 0.0000 -0.1450   -0.4996 -1.1883 -0.1450
H7 0.0000 2.4642 0.0047   2.2716 -0.9551 0.0047
H8 2.4642 0.0000 0.0047   0.9551 2.2716 0.0047
H9 0.0000 -2.4642 0.0047   -2.2716 0.9551 0.0047
H10 -2.4642 0.0000 0.0047   -0.9551 -2.2716 0.0047
H11 0.9534 0.9534 -1.0449   1.2485 0.5094 -1.0449
H12 0.9534 -0.9534 -1.0449   -0.5094 1.2485 -1.0449
H13 -0.9534 -0.9534 -1.0449   -1.2485 -0.5094 -1.0449
H14 -0.9534 0.9534 -1.0449   0.5094 -1.2485 -1.0449
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1824 1.7107 1.7107 1.7107 1.7107 2.6501 2.6501 2.6501 2.6501 2.4325 2.4325 2.4325 2.4325
H2 1.1824 2.6428 2.6428 2.6428 2.6428 3.2751 3.2751 3.2751 3.2751 3.4789 3.4789 3.4789 3.4789
B3 1.7107 2.6428 1.8231 2.5782 1.8231 1.1846 2.7851 3.7563 2.7851 1.3534 2.5977 2.5977 1.3534
B4 1.7107 2.6428 1.8231 1.8231 2.5782 2.7851 1.1846 2.7851 3.7563 1.3534 1.3534 2.5977 2.5977
B5 1.7107 2.6428 2.5782 1.8231 1.8231 3.7563 2.7851 1.1846 2.7851 2.5977 1.3534 1.3534 2.5977
B6 1.7107 2.6428 1.8231 2.5782 1.8231 2.7851 3.7563 2.7851 1.1846 2.5977 2.5977 1.3534 1.3534
H7 2.6501 3.2751 1.1846 2.7851 3.7563 2.7851 3.4849 4.9284 3.4849 2.0720 3.7001 3.7001 2.0720
H8 2.6501 3.2751 2.7851 1.1846 2.7851 3.7563 3.4849 3.4849 4.9284 2.0720 2.0720 3.7001 3.7001
H9 2.6501 3.2751 3.7563 2.7851 1.1846 2.7851 4.9284 3.4849 3.4849 3.7001 2.0720 2.0720 3.7001
H10 2.6501 3.2751 2.7851 3.7563 2.7851 1.1846 3.4849 4.9284 3.4849 3.7001 3.7001 2.0720 2.0720
H11 2.4325 3.4789 1.3534 1.3534 2.5977 2.5977 2.0720 2.0720 3.7001 3.7001 1.9069 2.6967 1.9069
H12 2.4325 3.4789 2.5977 1.3534 1.3534 2.5977 3.7001 2.0720 2.0720 3.7001 1.9069 1.9069 2.6967
H13 2.4325 3.4789 2.5977 2.5977 1.3534 1.3534 3.7001 3.7001 2.0720 2.0720 2.6967 1.9069 1.9069
H14 2.4325 3.4789 1.3534 2.5977 2.5977 1.3534 2.0720 3.7001 3.7001 2.0720 1.9069 2.6967 1.9069
Maximum atom distance is 4.9284Å 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 57.803 B1 B3 B6 57.803
B1 B4 B3 57.803 B1 B4 B5 57.803
B1 B5 B6 57.803 B2 B1 B3 131.101
B2 B1 B4 131.101 B2 B1 B5 131.101
B2 B1 B6 131.101 B3 B1 B4 64.395
B3 B1 B5 97.797 B3 B1 B6 64.395
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 64.395 B4 B1 B6 97.797
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 64.395
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.640 B1 B3 H11 104.492
B1 B3 H14 104.492 B1 B4 H11 104.492
B1 B4 H12 104.492 B1 B5 H9 131.640
B1 B5 H12 104.492 B1 B5 H13 104.492
B1 B6 H10 131.640 B1 B6 H13 104.492
B1 B6 H14 104.492 B3 B4 H8 134.543
B3 B4 H11 47.659 B3 B4 H12 108.831
B3 B6 H10 134.543 B3 B6 H13 108.831
B3 B6 H14 47.659 B3 H11 B4 84.681
B3 H14 B6 84.681 B4 B3 H7 134.543
B4 B3 H11 47.659 B4 B3 H14 108.831
B4 B5 H9 134.543 B4 B5 H12 47.659
B4 B5 H13 108.831 B4 H12 B5 84.681
B5 B4 H8 134.543 B5 B4 H11 108.831
B5 B4 H12 47.659 B5 B6 H10 134.543
B5 B6 H13 47.659 B5 B6 H14 108.831
B5 H13 B6 84.681 B6 B3 H7 134.543
B6 B3 H11 108.831 B6 B3 H14 47.659
B6 B5 H9 134.543 B6 B5 H12 108.831
B6 B5 H13 47.659 H7 B3 H11 109.272
H7 B3 H14 109.272 H8 B4 H11 109.272
H8 B4 H12 109.272 H9 B5 H12 109.272
H9 B5 H13 109.272 H10 B6 H13 109.272
H10 B6 H14 109.272

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