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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/6-31G*


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9766   0.0000 0.0000 0.9766
H2 0.0000 0.0000 2.1615   0.0000 0.0000 2.1615
B3 0.0000 1.2720 -0.1438   0.0000 1.2720 -0.1438
B4 1.2720 0.0000 -0.1438   1.2720 0.0000 -0.1438
B5 0.0000 -1.2720 -0.1438   0.0000 -1.2720 -0.1438
B6 -1.2720 0.0000 -0.1438   -1.2720 0.0000 -0.1438
H7 0.0000 2.4494 -0.0051   0.0000 2.4494 -0.0051
H8 2.4494 0.0000 -0.0051   2.4494 0.0000 -0.0051
H9 0.0000 -2.4494 -0.0051   0.0000 -2.4494 -0.0051
H10 -2.4494 0.0000 -0.0051   -2.4494 0.0000 -0.0051
H11 0.9601 0.9601 -1.0371   0.9601 0.9601 -1.0371
H12 0.9601 -0.9601 -1.0371   0.9601 -0.9601 -1.0371
H13 -0.9601 -0.9601 -1.0371   -0.9601 -0.9601 -1.0371
H14 -0.9601 0.9601 -1.0371   -0.9601 0.9601 -1.0371
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1849 1.6950 1.6950 1.6950 1.6950 2.6388 2.6388 2.6388 2.6388 2.4287 2.4287 2.4287 2.4287
H2 1.1849 2.6329 2.6329 2.6329 2.6329 3.2701 3.2701 3.2701 3.2701 3.4749 3.4749 3.4749 3.4749
B3 1.6950 2.6329 1.7988 2.5440 1.7988 1.1856 2.7635 3.7240 2.7635 1.3480 2.5889 2.5889 1.3480
B4 1.6950 2.6329 1.7988 1.7988 2.5440 2.7635 1.1856 2.7635 3.7240 1.3480 1.3480 2.5889 2.5889
B5 1.6950 2.6329 2.5440 1.7988 1.7988 3.7240 2.7635 1.1856 2.7635 2.5889 1.3480 1.3480 2.5889
B6 1.6950 2.6329 1.7988 2.5440 1.7988 2.7635 3.7240 2.7635 1.1856 2.5889 2.5889 1.3480 1.3480
H7 2.6388 3.2701 1.1856 2.7635 3.7240 2.7635 3.4640 4.8989 3.4640 2.0506 3.6895 3.6895 2.0506
H8 2.6388 3.2701 2.7635 1.1856 2.7635 3.7240 3.4640 3.4640 4.8989 2.0506 2.0506 3.6895 3.6895
H9 2.6388 3.2701 3.7240 2.7635 1.1856 2.7635 4.8989 3.4640 3.4640 3.6895 2.0506 2.0506 3.6895
H10 2.6388 3.2701 2.7635 3.7240 2.7635 1.1856 3.4640 4.8989 3.4640 3.6895 3.6895 2.0506 2.0506
H11 2.4287 3.4749 1.3480 1.3480 2.5889 2.5889 2.0506 2.0506 3.6895 3.6895 1.9203 2.7156 1.9203
H12 2.4287 3.4749 2.5889 1.3480 1.3480 2.5889 3.6895 2.0506 2.0506 3.6895 1.9203 1.9203 2.7156
H13 2.4287 3.4749 2.5889 2.5889 1.3480 1.3480 3.6895 3.6895 2.0506 2.0506 2.7156 1.9203 1.9203
H14 2.4287 3.4749 1.3480 2.5889 2.5889 1.3480 2.0506 3.6895 3.6895 2.0506 1.9203 2.7156 1.9203
Maximum atom distance is 4.8989Å 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 57.952 B1 B3 B6 57.952
B1 B4 B3 57.952 B1 B4 B5 57.952
B1 B5 B6 57.952 B2 B1 B3 131.374
B2 B1 B4 131.374 B2 B1 B5 131.374
B2 B1 B6 131.374 B3 B1 B4 64.095
B3 B1 B5 97.253 B3 B1 B6 64.095
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 64.095 B4 B1 B6 97.253
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 64.095
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 131.908 B1 B3 H11 105.333
B1 B3 H14 105.333 B1 B4 H11 105.333
B1 B4 H12 105.333 B1 B5 H9 131.908
B1 B5 H12 105.333 B1 B5 H13 105.333
B1 B6 H10 131.908 B1 B6 H13 105.333
B1 B6 H14 105.333 B3 B4 H8 134.608
B3 B4 H11 48.147 B3 B4 H12 109.880
B3 B6 H10 134.608 B3 B6 H13 109.880
B3 B6 H14 48.147 B3 H11 B4 83.706
B3 H14 B6 83.706 B4 B3 H7 134.608
B4 B3 H11 48.147 B4 B3 H14 109.880
B4 B5 H9 134.608 B4 B5 H12 48.147
B4 B5 H13 109.880 B4 H12 B5 83.706
B5 B4 H8 134.608 B5 B4 H11 109.880
B5 B4 H12 48.147 B5 B6 H10 134.608
B5 B6 H13 48.147 B5 B6 H14 109.880
B5 H13 B6 83.706 B6 B3 H7 134.608
B6 B3 H11 109.880 B6 B3 H14 48.147
B6 B5 H9 134.608 B6 B5 H12 109.880
B6 B5 H13 48.147 H7 B3 H11 107.896
H7 B3 H14 107.896 H8 B4 H11 107.896
H8 B4 H12 107.896 H9 B5 H12 107.896
H9 B5 H13 107.896 H10 B6 H13 107.896
H10 B6 H14 107.896

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