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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
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 |
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Maximum atom distance is 4.8989Å
between atoms H7 and H9.
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 |
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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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.