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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

PBEPBE/STO-3G


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.9702   0.0000 0.0000 0.9702
H2 0.0000 0.0000 2.1322   0.0000 0.0000 2.1322
B3 0.0000 1.2776 -0.1421   1.2776 0.0000 -0.1421
B4 1.2776 0.0000 -0.1421   0.0000 1.2776 -0.1421
B5 0.0000 -1.2776 -0.1421   -1.2776 0.0000 -0.1421
B6 -1.2776 0.0000 -0.1421   0.0000 -1.2776 -0.1421
H7 0.0000 2.4340 0.0239   2.4340 0.0000 0.0239
H8 2.4340 0.0000 0.0239   0.0000 2.4340 0.0239
H9 0.0000 -2.4340 0.0239   -2.4340 0.0000 0.0239
H10 -2.4340 0.0000 0.0239   0.0000 -2.4340 0.0239
H11 0.9672 0.9672 -1.0590   0.9672 0.9672 -1.0590
H12 0.9672 -0.9672 -1.0590   -0.9672 0.9672 -1.0590
H13 -0.9672 -0.9672 -1.0590   -0.9672 -0.9672 -1.0590
H14 -0.9672 0.9672 -1.0590   0.9672 -0.9672 -1.0590
Atom - Atom Distances (Å)
  B1 H2 B3 B4 B5 B6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.1620 1.6940 1.6940 1.6940 1.6940 2.6115 2.6115 2.6115 2.6115 2.4472 2.4472 2.4472 2.4472
H2 1.1620 2.6086 2.6086 2.6086 2.6086 3.2202 3.2202 3.2202 3.2202 3.4720 3.4720 3.4720 3.4720
B3 1.6940 2.6086 1.8068 2.5552 1.8068 1.1682 2.7539 3.7152 2.7539 1.3684 2.6106 2.6106 1.3684
B4 1.6940 2.6086 1.8068 1.8068 2.5552 2.7539 1.1682 2.7539 3.7152 1.3684 1.3684 2.6106 2.6106
B5 1.6940 2.6086 2.5552 1.8068 1.8068 3.7152 2.7539 1.1682 2.7539 2.6106 1.3684 1.3684 2.6106
B6 1.6940 2.6086 1.8068 2.5552 1.8068 2.7539 3.7152 2.7539 1.1682 2.6106 2.6106 1.3684 1.3684
H7 2.6115 3.2202 1.1682 2.7539 3.7152 2.7539 3.4421 4.8679 3.4421 2.0639 3.6981 3.6981 2.0639
H8 2.6115 3.2202 2.7539 1.1682 2.7539 3.7152 3.4421 3.4421 4.8679 2.0639 2.0639 3.6981 3.6981
H9 2.6115 3.2202 3.7152 2.7539 1.1682 2.7539 4.8679 3.4421 3.4421 3.6981 2.0639 2.0639 3.6981
H10 2.6115 3.2202 2.7539 3.7152 2.7539 1.1682 3.4421 4.8679 3.4421 3.6981 3.6981 2.0639 2.0639
H11 2.4472 3.4720 1.3684 1.3684 2.6106 2.6106 2.0639 2.0639 3.6981 3.6981 1.9344 2.7356 1.9344
H12 2.4472 3.4720 2.6106 1.3684 1.3684 2.6106 3.6981 2.0639 2.0639 3.6981 1.9344 1.9344 2.7356
H13 2.4472 3.4720 2.6106 2.6106 1.3684 1.3684 3.6981 3.6981 2.0639 2.0639 2.7356 1.9344 1.9344
H14 2.4472 3.4720 1.3684 2.6106 2.6106 1.3684 2.0639 3.6981 3.6981 2.0639 1.9344 2.7356 1.9344
Maximum atom distance is 4.8679Å 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 57.772 B1 B3 B6 57.772
B1 B4 B3 57.772 B1 B4 B5 57.772
B1 B5 B6 57.772 B2 B1 B3 131.045
B2 B1 B4 131.045 B2 B1 B5 131.045
B2 B1 B6 131.045 B3 B1 B4 64.456
B3 B1 B5 97.909 B3 B1 B6 64.456
B3 B4 B5 90.000 B3 B6 B5 90.000
B4 B1 B5 64.456 B4 B1 B6 97.909
B4 B3 B6 90.000 B4 B5 B6 90.000
B5 B1 B6 64.456
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B3 H7 130.786 B1 B3 H11 105.600
B1 B3 H14 105.600 B1 B4 H11 105.600
B1 B4 H12 105.600 B1 B5 H9 130.786
B1 B5 H12 105.600 B1 B5 H13 105.600
B1 B6 H10 130.786 B1 B6 H13 105.600
B1 B6 H14 105.600 B3 B4 H8 134.422
B3 B4 H11 48.686 B3 B4 H12 109.840
B3 B6 H10 134.422 B3 B6 H13 109.840
B3 B6 H14 48.686 B3 H11 B4 82.627
B3 H14 B6 82.627 B4 B3 H7 134.422
B4 B3 H11 48.686 B4 B3 H14 109.840
B4 B5 H9 134.422 B4 B5 H12 48.686
B4 B5 H13 109.840 B4 H12 B5 82.627
B5 B4 H8 134.422 B5 B4 H11 109.840
B5 B4 H12 48.686 B5 B6 H10 134.422
B5 B6 H13 48.686 B5 B6 H14 109.840
B5 H13 B6 82.627 B6 B3 H7 134.422
B6 B3 H11 109.840 B6 B3 H14 48.686
B6 B5 H9 134.422 B6 B5 H12 109.840
B6 B5 H13 48.686 H7 B3 H11 108.647
H7 B3 H14 108.647 H8 B4 H11 108.647
H8 B4 H12 108.647 H9 B5 H12 108.647
H9 B5 H13 108.647 H10 B6 H13 108.647
H10 B6 H14 108.647

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