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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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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
B97D3/6-311G**
Point group is C4v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.9824 |
|
0.0000 |
0.0000 |
0.9824 |
H2 |
0.0000 |
0.0000 |
2.1679 |
|
0.0000 |
0.0000 |
2.1679 |
B3 |
0.0000 |
1.2735 |
-0.1437 |
|
-0.4887 |
1.1759 |
-0.1437 |
B4 |
1.2735 |
0.0000 |
-0.1437 |
|
1.1759 |
0.4887 |
-0.1437 |
B5 |
0.0000 |
-1.2735 |
-0.1437 |
|
0.4887 |
-1.1759 |
-0.1437 |
B6 |
-1.2735 |
0.0000 |
-0.1437 |
|
-1.1759 |
-0.4887 |
-0.1437 |
H7 |
0.0000 |
2.4527 |
-0.0027 |
|
-0.9413 |
2.2649 |
-0.0027 |
H8 |
2.4527 |
0.0000 |
-0.0027 |
|
2.2649 |
0.9413 |
-0.0027 |
H9 |
0.0000 |
-2.4527 |
-0.0027 |
|
0.9413 |
-2.2649 |
-0.0027 |
H10 |
-2.4527 |
0.0000 |
-0.0027 |
|
-2.2649 |
-0.9413 |
-0.0027 |
H11 |
0.9600 |
0.9600 |
-1.0485 |
|
0.5180 |
1.2549 |
-1.0485 |
H12 |
0.9600 |
-0.9600 |
-1.0485 |
|
1.2549 |
-0.5180 |
-1.0485 |
H13 |
-0.9600 |
-0.9600 |
-1.0485 |
|
-0.5180 |
-1.2549 |
-1.0485 |
H14 |
-0.9600 |
0.9600 |
-1.0485 |
|
-1.2549 |
0.5180 |
-1.0485 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
|
1.1855 |
1.7000 |
1.7000 |
1.7000 |
1.7000 |
2.6432 |
2.6432 |
2.6432 |
2.6432 |
2.4428 |
2.4428 |
2.4428 |
2.4428 |
H2 |
1.1855 |
| 2.6392 |
2.6392 |
2.6392 |
2.6392 |
3.2753 |
3.2753 |
3.2753 |
3.2753 |
3.4912 |
3.4912 |
3.4912 |
3.4912 |
B3 |
1.7000 |
2.6392 |
| 1.8009 |
2.5469 |
1.8009 |
1.1877 |
2.7672 |
3.7288 |
2.7672 |
1.3559 |
2.5939 |
2.5939 |
1.3559 |
B4 |
1.7000 |
2.6392 |
1.8009 |
| 1.8009 |
2.5469 |
2.7672 |
1.1877 |
2.7672 |
3.7288 |
1.3559 |
1.3559 |
2.5939 |
2.5939 |
B5 |
1.7000 |
2.6392 |
2.5469 |
1.8009 |
| 1.8009 |
3.7288 |
2.7672 |
1.1877 |
2.7672 |
2.5939 |
1.3559 |
1.3559 |
2.5939 |
B6 |
1.7000 |
2.6392 |
1.8009 |
2.5469 |
1.8009 |
| 2.7672 |
3.7288 |
2.7672 |
1.1877 |
2.5939 |
2.5939 |
1.3559 |
1.3559 |
H7 |
2.6432 |
3.2753 |
1.1877 |
2.7672 |
3.7288 |
2.7672 |
| 3.4687 |
4.9054 |
3.4687 |
2.0599 |
3.6962 |
3.6962 |
2.0599 |
H8 |
2.6432 |
3.2753 |
2.7672 |
1.1877 |
2.7672 |
3.7288 |
3.4687 |
| 3.4687 |
4.9054 |
2.0599 |
2.0599 |
3.6962 |
3.6962 |
H9 |
2.6432 |
3.2753 |
3.7288 |
2.7672 |
1.1877 |
2.7672 |
4.9054 |
3.4687 |
| 3.4687 |
3.6962 |
2.0599 |
2.0599 |
3.6962 |
H10 |
2.6432 |
3.2753 |
2.7672 |
3.7288 |
2.7672 |
1.1877 |
3.4687 |
4.9054 |
3.4687 |
| 3.6962 |
3.6962 |
2.0599 |
2.0599 |
H11 |
2.4428 |
3.4912 |
1.3559 |
1.3559 |
2.5939 |
2.5939 |
2.0599 |
2.0599 |
3.6962 |
3.6962 |
| 1.9200 |
2.7153 |
1.9200 |
H12 |
2.4428 |
3.4912 |
2.5939 |
1.3559 |
1.3559 |
2.5939 |
3.6962 |
2.0599 |
2.0599 |
3.6962 |
1.9200 |
| 1.9200 |
2.7153 |
H13 |
2.4428 |
3.4912 |
2.5939 |
2.5939 |
1.3559 |
1.3559 |
3.6962 |
3.6962 |
2.0599 |
2.0599 |
2.7153 |
1.9200 |
| 1.9200 |
H14 |
2.4428 |
3.4912 |
1.3559 |
2.5939 |
2.5939 |
1.3559 |
2.0599 |
3.6962 |
3.6962 |
2.0599 |
1.9200 |
2.7153 |
1.9200 |
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Maximum atom distance is 4.9054Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
B4 |
58.015 |
|
B1 |
B3 |
B6 |
58.015 |
B1 |
B4 |
B3 |
58.015 |
|
B1 |
B4 |
B5 |
58.015 |
B1 |
B5 |
B6 |
58.015 |
|
B2 |
B1 |
B3 |
131.486 |
B2 |
B1 |
B4 |
131.486 |
|
B2 |
B1 |
B5 |
131.486 |
B2 |
B1 |
B6 |
131.486 |
|
B3 |
B1 |
B4 |
63.971 |
B3 |
B1 |
B5 |
97.027 |
|
B3 |
B1 |
B6 |
63.971 |
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
B4 |
B1 |
B5 |
63.971 |
|
B4 |
B1 |
B6 |
97.027 |
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
B5 |
B1 |
B6 |
63.971 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
H7 |
131.695 |
|
B1 |
B3 |
H11 |
105.595 |
B1 |
B3 |
H14 |
105.595 |
|
B1 |
B4 |
H11 |
105.595 |
B1 |
B4 |
H12 |
105.595 |
|
B1 |
B5 |
H9 |
131.695 |
B1 |
B5 |
H12 |
105.595 |
|
B1 |
B5 |
H13 |
105.595 |
B1 |
B6 |
H10 |
131.695 |
|
B1 |
B6 |
H13 |
105.595 |
B1 |
B6 |
H14 |
105.595 |
|
B3 |
B4 |
H8 |
134.596 |
B3 |
B4 |
H11 |
48.384 |
|
B3 |
B4 |
H12 |
109.706 |
B3 |
B6 |
H10 |
134.596 |
|
B3 |
B6 |
H13 |
109.706 |
B3 |
B6 |
H14 |
48.384 |
|
B3 |
H11 |
B4 |
83.232 |
B3 |
H14 |
B6 |
83.232 |
|
B4 |
B3 |
H7 |
134.596 |
B4 |
B3 |
H11 |
48.384 |
|
B4 |
B3 |
H14 |
109.706 |
B4 |
B5 |
H9 |
134.596 |
|
B4 |
B5 |
H12 |
48.384 |
B4 |
B5 |
H13 |
109.706 |
|
B4 |
H12 |
B5 |
83.232 |
B5 |
B4 |
H8 |
134.596 |
|
B5 |
B4 |
H11 |
109.706 |
B5 |
B4 |
H12 |
48.384 |
|
B5 |
B6 |
H10 |
134.596 |
B5 |
B6 |
H13 |
48.384 |
|
B5 |
B6 |
H14 |
109.706 |
B5 |
H13 |
B6 |
83.232 |
|
B6 |
B3 |
H7 |
134.596 |
B6 |
B3 |
H11 |
109.706 |
|
B6 |
B3 |
H14 |
48.384 |
B6 |
B5 |
H9 |
134.596 |
|
B6 |
B5 |
H12 |
109.706 |
B6 |
B5 |
H13 |
48.384 |
|
H7 |
B3 |
H11 |
107.985 |
H7 |
B3 |
H14 |
107.985 |
|
H8 |
B4 |
H11 |
107.985 |
H8 |
B4 |
H12 |
107.985 |
|
H9 |
B5 |
H12 |
107.985 |
H9 |
B5 |
H13 |
107.985 |
|
H10 |
B6 |
H13 |
107.985 |
H10 |
B6 |
H14 |
107.985 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.