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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
B2PLYP=FULLultrafine/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 |
0.9778 |
|
0.0000 |
0.0000 |
0.9778 |
| H2 |
0.0000 |
0.0000 |
2.1555 |
|
0.0000 |
0.0000 |
2.1555 |
| B3 |
0.0000 |
1.2716 |
-0.1436 |
|
-0.8140 |
0.9768 |
-0.1436 |
| B4 |
1.2716 |
0.0000 |
-0.1436 |
|
0.9768 |
0.8140 |
-0.1436 |
| B5 |
0.0000 |
-1.2716 |
-0.1436 |
|
0.8140 |
-0.9768 |
-0.1436 |
| B6 |
-1.2716 |
0.0000 |
-0.1436 |
|
-0.9768 |
-0.8140 |
-0.1436 |
| H7 |
0.0000 |
2.4430 |
-0.0048 |
|
-1.5640 |
1.8768 |
-0.0048 |
| H8 |
2.4430 |
0.0000 |
-0.0048 |
|
1.8768 |
1.5640 |
-0.0048 |
| H9 |
0.0000 |
-2.4430 |
-0.0048 |
|
1.5640 |
-1.8768 |
-0.0048 |
| H10 |
-2.4430 |
0.0000 |
-0.0048 |
|
-1.8768 |
-1.5640 |
-0.0048 |
| H11 |
0.9538 |
0.9538 |
-1.0382 |
|
0.1221 |
1.3434 |
-1.0382 |
| H12 |
0.9538 |
-0.9538 |
-1.0382 |
|
1.3434 |
-0.1221 |
-1.0382 |
| H13 |
-0.9538 |
-0.9538 |
-1.0382 |
|
-0.1221 |
-1.3434 |
-1.0382 |
| H14 |
-0.9538 |
0.9538 |
-1.0382 |
|
-1.3434 |
0.1221 |
-1.0382 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
|
1.1776 |
1.6955 |
1.6955 |
1.6955 |
1.6955 |
2.6332 |
2.6332 |
2.6332 |
2.6332 |
2.4257 |
2.4257 |
2.4257 |
2.4257 |
| H2 |
1.1776 |
| 2.6273 |
2.6273 |
2.6273 |
2.6273 |
3.2611 |
3.2611 |
3.2611 |
3.2611 |
3.4668 |
3.4668 |
3.4668 |
3.4668 |
| B3 |
1.6955 |
2.6273 |
| 1.7983 |
2.5431 |
1.7983 |
1.1796 |
2.7576 |
3.7172 |
2.7576 |
1.3457 |
2.5812 |
2.5812 |
1.3457 |
| B4 |
1.6955 |
2.6273 |
1.7983 |
| 1.7983 |
2.5431 |
2.7576 |
1.1796 |
2.7576 |
3.7172 |
1.3457 |
1.3457 |
2.5812 |
2.5812 |
| B5 |
1.6955 |
2.6273 |
2.5431 |
1.7983 |
| 1.7983 |
3.7172 |
2.7576 |
1.1796 |
2.7576 |
2.5812 |
1.3457 |
1.3457 |
2.5812 |
| B6 |
1.6955 |
2.6273 |
1.7983 |
2.5431 |
1.7983 |
| 2.7576 |
3.7172 |
2.7576 |
1.1796 |
2.5812 |
2.5812 |
1.3457 |
1.3457 |
| H7 |
2.6332 |
3.2611 |
1.1796 |
2.7576 |
3.7172 |
2.7576 |
| 3.4549 |
4.8860 |
3.4549 |
2.0482 |
3.6765 |
3.6765 |
2.0482 |
| H8 |
2.6332 |
3.2611 |
2.7576 |
1.1796 |
2.7576 |
3.7172 |
3.4549 |
| 3.4549 |
4.8860 |
2.0482 |
2.0482 |
3.6765 |
3.6765 |
| H9 |
2.6332 |
3.2611 |
3.7172 |
2.7576 |
1.1796 |
2.7576 |
4.8860 |
3.4549 |
| 3.4549 |
3.6765 |
2.0482 |
2.0482 |
3.6765 |
| H10 |
2.6332 |
3.2611 |
2.7576 |
3.7172 |
2.7576 |
1.1796 |
3.4549 |
4.8860 |
3.4549 |
| 3.6765 |
3.6765 |
2.0482 |
2.0482 |
| H11 |
2.4257 |
3.4668 |
1.3457 |
1.3457 |
2.5812 |
2.5812 |
2.0482 |
2.0482 |
3.6765 |
3.6765 |
| 1.9077 |
2.6979 |
1.9077 |
| H12 |
2.4257 |
3.4668 |
2.5812 |
1.3457 |
1.3457 |
2.5812 |
3.6765 |
2.0482 |
2.0482 |
3.6765 |
1.9077 |
| 1.9077 |
2.6979 |
| H13 |
2.4257 |
3.4668 |
2.5812 |
2.5812 |
1.3457 |
1.3457 |
3.6765 |
3.6765 |
2.0482 |
2.0482 |
2.6979 |
1.9077 |
| 1.9077 |
| H14 |
2.4257 |
3.4668 |
1.3457 |
2.5812 |
2.5812 |
1.3457 |
2.0482 |
3.6765 |
3.6765 |
2.0482 |
1.9077 |
2.6979 |
1.9077 |
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Maximum atom distance is 4.8860Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
B4 |
57.973 |
|
B1 |
B3 |
B6 |
57.973 |
|
B1 |
B4 |
B3 |
57.973 |
|
B1 |
B4 |
B5 |
57.973 |
|
B1 |
B5 |
B6 |
57.973 |
|
B2 |
B1 |
B3 |
131.411 |
|
B2 |
B1 |
B4 |
131.411 |
|
B2 |
B1 |
B5 |
131.411 |
|
B2 |
B1 |
B6 |
131.411 |
|
B3 |
B1 |
B4 |
64.054 |
|
B3 |
B1 |
B5 |
97.178 |
|
B3 |
B1 |
B6 |
64.054 |
|
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
|
B4 |
B1 |
B5 |
64.054 |
|
B4 |
B1 |
B6 |
97.178 |
|
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
|
B5 |
B1 |
B6 |
64.054 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
H7 |
131.829 |
|
B1 |
B3 |
H11 |
105.226 |
|
B1 |
B3 |
H14 |
105.226 |
|
B1 |
B4 |
H11 |
105.226 |
|
B1 |
B4 |
H12 |
105.226 |
|
B1 |
B5 |
H9 |
131.829 |
|
B1 |
B5 |
H12 |
105.226 |
|
B1 |
B5 |
H13 |
105.226 |
|
B1 |
B6 |
H10 |
131.829 |
|
B1 |
B6 |
H13 |
105.226 |
|
B1 |
B6 |
H14 |
105.226 |
|
B3 |
B4 |
H8 |
134.603 |
|
B3 |
B4 |
H11 |
48.076 |
|
B3 |
B4 |
H12 |
109.527 |
|
B3 |
B6 |
H10 |
134.603 |
|
B3 |
B6 |
H13 |
109.527 |
|
B3 |
B6 |
H14 |
48.076 |
|
B3 |
H11 |
B4 |
83.848 |
|
B3 |
H14 |
B6 |
83.848 |
|
B4 |
B3 |
H7 |
134.603 |
|
B4 |
B3 |
H11 |
48.076 |
|
B4 |
B3 |
H14 |
109.527 |
|
B4 |
B5 |
H9 |
134.603 |
|
B4 |
B5 |
H12 |
48.076 |
|
B4 |
B5 |
H13 |
109.527 |
|
B4 |
H12 |
B5 |
83.848 |
|
B5 |
B4 |
H8 |
134.603 |
|
B5 |
B4 |
H11 |
109.527 |
|
B5 |
B4 |
H12 |
48.076 |
|
B5 |
B6 |
H10 |
134.603 |
|
B5 |
B6 |
H13 |
48.076 |
|
B5 |
B6 |
H14 |
109.527 |
|
B5 |
H13 |
B6 |
83.848 |
|
B6 |
B3 |
H7 |
134.603 |
|
B6 |
B3 |
H11 |
109.527 |
|
B6 |
B3 |
H14 |
48.076 |
|
B6 |
B5 |
H9 |
134.603 |
|
B6 |
B5 |
H12 |
109.527 |
|
B6 |
B5 |
H13 |
48.076 |
|
H7 |
B3 |
H11 |
108.221 |
|
H7 |
B3 |
H14 |
108.221 |
|
H8 |
B4 |
H11 |
108.221 |
|
H8 |
B4 |
H12 |
108.221 |
|
H9 |
B5 |
H12 |
108.221 |
|
H9 |
B5 |
H13 |
108.221 |
|
H10 |
B6 |
H13 |
108.221 |
|
H10 |
B6 |
H14 |
108.221 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.