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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 4.8679Å
between atoms H7 and H9.
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 |
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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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.