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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

MP3/6-31G*


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9778   0.0000 0.0000 0.9778
H2 0.0000 0.0000 2.1624   0.0000 0.0000 2.1624
B3 0.0000 1.2667 -0.1450   1.2667 0.0000 -0.1450
B4 1.2667 0.0000 -0.1450   0.0000 1.2667 -0.1450
B5 0.0000 -1.2667 -0.1450   -1.2667 0.0000 -0.1450
B6 -1.2667 0.0000 -0.1450   0.0000 -1.2667 -0.1450
H7 0.0000 2.4450 0.0004   2.4450 0.0000 0.0004
H8 2.4450 0.0000 0.0004   0.0000 2.4450 0.0004
H9 0.0000 -2.4450 0.0004   -2.4450 0.0000 0.0004
H10 -2.4450 0.0000 0.0004   0.0000 -2.4450 0.0004
H11 0.9544 0.9544 -1.0381   0.9544 0.9544 -1.0381
H12 0.9544 -0.9544 -1.0381   -0.9544 0.9544 -1.0381
H13 -0.9544 -0.9544 -1.0381   -0.9544 -0.9544 -1.0381
H14 -0.9544 0.9544 -1.0381   0.9544 -0.9544 -1.0381
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1846 1.6928 1.6928 1.6928 1.6928 2.6331 2.6331 2.6331 2.6331 2.4261 2.4261 2.4261 2.4261
H2 1.1846 2.6323 2.6323 2.6323 2.6323 3.2638 3.2638 3.2638 3.2638 3.4735 3.4735 3.4735 3.4735
B3 1.6928 2.6323 1.7914 2.5334 1.7914 1.1872 2.7575 3.7146 2.7575 1.3439 2.5772 2.5772 1.3439
B4 1.6928 2.6323 1.7914 1.7914 2.5334 2.7575 1.1872 2.7575 3.7146 1.3439 1.3439 2.5772 2.5772
B5 1.6928 2.6323 2.5334 1.7914 1.7914 3.7146 2.7575 1.1872 2.7575 2.5772 1.3439 1.3439 2.5772
B6 1.6928 2.6323 1.7914 2.5334 1.7914 2.7575 3.7146 2.7575 1.1872 2.5772 2.5772 1.3439 1.3439
H7 2.6331 3.2638 1.1872 2.7575 3.7146 2.7575 3.4578 4.8900 3.4578 2.0522 3.6804 3.6804 2.0522
H8 2.6331 3.2638 2.7575 1.1872 2.7575 3.7146 3.4578 3.4578 4.8900 2.0522 2.0522 3.6804 3.6804
H9 2.6331 3.2638 3.7146 2.7575 1.1872 2.7575 4.8900 3.4578 3.4578 3.6804 2.0522 2.0522 3.6804
H10 2.6331 3.2638 2.7575 3.7146 2.7575 1.1872 3.4578 4.8900 3.4578 3.6804 3.6804 2.0522 2.0522
H11 2.4261 3.4735 1.3439 1.3439 2.5772 2.5772 2.0522 2.0522 3.6804 3.6804 1.9088 2.6994 1.9088
H12 2.4261 3.4735 2.5772 1.3439 1.3439 2.5772 3.6804 2.0522 2.0522 3.6804 1.9088 1.9088 2.6994
H13 2.4261 3.4735 2.5772 2.5772 1.3439 1.3439 3.6804 3.6804 2.0522 2.0522 2.6994 1.9088 1.9088
H14 2.4261 3.4735 1.3439 2.5772 2.5772 1.3439 2.0522 3.6804 3.6804 2.0522 1.9088 2.6994 1.9088
Maximum atom distance is 4.8900Å 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 58.053 B1 B3 B6 58.053
B1 B4 B3 58.053 B1 B4 B5 58.053
B1 B5 B6 58.053 B2 B1 B3 131.555
B2 B1 B4 131.555 B2 B1 B5 131.555
B2 B1 B6 131.555 B3 B1 B4 63.895
B3 B1 B5 96.890 B3 B1 B6 63.895
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 63.895 B4 B1 B6 96.890
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 63.895
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.408 B1 B3 H11 105.481
B1 B3 H14 105.481 B1 B4 H11 105.481
B1 B4 H12 105.481 B1 B5 H9 131.408
B1 B5 H12 105.481 B1 B5 H13 105.481
B1 B6 H10 131.408 B1 B6 H13 105.481
B1 B6 H14 105.481 B3 B4 H8 134.570
B3 B4 H11 48.203 B3 B4 H12 109.745
B3 B6 H10 134.570 B3 B6 H13 109.745
B3 B6 H14 48.203 B3 H11 B4 83.595
B3 H14 B6 83.595 B4 B3 H7 134.570
B4 B3 H11 48.203 B4 B3 H14 109.745
B4 B5 H9 134.570 B4 B5 H12 48.203
B4 B5 H13 109.745 B4 H12 B5 83.595
B5 B4 H8 134.570 B5 B4 H11 109.745
B5 B4 H12 48.203 B5 B6 H10 134.570
B5 B6 H13 48.203 B5 B6 H14 109.745
B5 H13 B6 83.595 B6 B3 H7 134.570
B6 B3 H11 109.745 B6 B3 H14 48.203
B6 B5 H9 134.570 B6 B5 H12 109.745
B6 B5 H13 48.203 H7 B3 H11 108.184
H7 B3 H14 108.184 H8 B4 H11 108.184
H8 B4 H12 108.184 H9 B5 H12 108.184
H9 B5 H13 108.184 H10 B6 H13 108.184
H10 B6 H14 108.184

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