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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
MP3/6-31G*
Point group is C4v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
0.9778 |
|
0.0000 |
0.0000 |
0.9778 |
| H2 |
0.0000 |
0.0000 |
2.1624 |
|
0.0000 |
0.0000 |
2.1624 |
| B3 |
0.0000 |
1.2667 |
-0.1450 |
|
1.2667 |
0.0000 |
-0.1450 |
| B4 |
1.2667 |
0.0000 |
-0.1450 |
|
0.0000 |
1.2667 |
-0.1450 |
| B5 |
0.0000 |
-1.2667 |
-0.1450 |
|
-1.2667 |
0.0000 |
-0.1450 |
| B6 |
-1.2667 |
0.0000 |
-0.1450 |
|
0.0000 |
-1.2667 |
-0.1450 |
| H7 |
0.0000 |
2.4450 |
0.0004 |
|
2.4450 |
0.0000 |
0.0004 |
| H8 |
2.4450 |
0.0000 |
0.0004 |
|
0.0000 |
2.4450 |
0.0004 |
| H9 |
0.0000 |
-2.4450 |
0.0004 |
|
-2.4450 |
0.0000 |
0.0004 |
| H10 |
-2.4450 |
0.0000 |
0.0004 |
|
0.0000 |
-2.4450 |
0.0004 |
| H11 |
0.9544 |
0.9544 |
-1.0381 |
|
0.9544 |
0.9544 |
-1.0381 |
| H12 |
0.9544 |
-0.9544 |
-1.0381 |
|
-0.9544 |
0.9544 |
-1.0381 |
| H13 |
-0.9544 |
-0.9544 |
-1.0381 |
|
-0.9544 |
-0.9544 |
-1.0381 |
| H14 |
-0.9544 |
0.9544 |
-1.0381 |
|
0.9544 |
-0.9544 |
-1.0381 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
|
1.1846 |
1.6928 |
1.6928 |
1.6928 |
1.6928 |
2.6331 |
2.6331 |
2.6331 |
2.6331 |
2.4261 |
2.4261 |
2.4261 |
2.4261 |
| H2 |
1.1846 |
| 2.6323 |
2.6323 |
2.6323 |
2.6323 |
3.2638 |
3.2638 |
3.2638 |
3.2638 |
3.4735 |
3.4735 |
3.4735 |
3.4735 |
| B3 |
1.6928 |
2.6323 |
| 1.7914 |
2.5334 |
1.7914 |
1.1872 |
2.7575 |
3.7146 |
2.7575 |
1.3439 |
2.5772 |
2.5772 |
1.3439 |
| B4 |
1.6928 |
2.6323 |
1.7914 |
| 1.7914 |
2.5334 |
2.7575 |
1.1872 |
2.7575 |
3.7146 |
1.3439 |
1.3439 |
2.5772 |
2.5772 |
| B5 |
1.6928 |
2.6323 |
2.5334 |
1.7914 |
| 1.7914 |
3.7146 |
2.7575 |
1.1872 |
2.7575 |
2.5772 |
1.3439 |
1.3439 |
2.5772 |
| B6 |
1.6928 |
2.6323 |
1.7914 |
2.5334 |
1.7914 |
| 2.7575 |
3.7146 |
2.7575 |
1.1872 |
2.5772 |
2.5772 |
1.3439 |
1.3439 |
| H7 |
2.6331 |
3.2638 |
1.1872 |
2.7575 |
3.7146 |
2.7575 |
| 3.4578 |
4.8900 |
3.4578 |
2.0522 |
3.6804 |
3.6804 |
2.0522 |
| H8 |
2.6331 |
3.2638 |
2.7575 |
1.1872 |
2.7575 |
3.7146 |
3.4578 |
| 3.4578 |
4.8900 |
2.0522 |
2.0522 |
3.6804 |
3.6804 |
| H9 |
2.6331 |
3.2638 |
3.7146 |
2.7575 |
1.1872 |
2.7575 |
4.8900 |
3.4578 |
| 3.4578 |
3.6804 |
2.0522 |
2.0522 |
3.6804 |
| H10 |
2.6331 |
3.2638 |
2.7575 |
3.7146 |
2.7575 |
1.1872 |
3.4578 |
4.8900 |
3.4578 |
| 3.6804 |
3.6804 |
2.0522 |
2.0522 |
| H11 |
2.4261 |
3.4735 |
1.3439 |
1.3439 |
2.5772 |
2.5772 |
2.0522 |
2.0522 |
3.6804 |
3.6804 |
| 1.9088 |
2.6994 |
1.9088 |
| H12 |
2.4261 |
3.4735 |
2.5772 |
1.3439 |
1.3439 |
2.5772 |
3.6804 |
2.0522 |
2.0522 |
3.6804 |
1.9088 |
| 1.9088 |
2.6994 |
| H13 |
2.4261 |
3.4735 |
2.5772 |
2.5772 |
1.3439 |
1.3439 |
3.6804 |
3.6804 |
2.0522 |
2.0522 |
2.6994 |
1.9088 |
| 1.9088 |
| H14 |
2.4261 |
3.4735 |
1.3439 |
2.5772 |
2.5772 |
1.3439 |
2.0522 |
3.6804 |
3.6804 |
2.0522 |
1.9088 |
2.6994 |
1.9088 |
|
Maximum atom distance is 4.8900Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
B4 |
58.053 |
|
B1 |
B3 |
B6 |
58.053 |
|
B1 |
B4 |
B3 |
58.053 |
|
B1 |
B4 |
B5 |
58.053 |
|
B1 |
B5 |
B6 |
58.053 |
|
B2 |
B1 |
B3 |
131.555 |
|
B2 |
B1 |
B4 |
131.555 |
|
B2 |
B1 |
B5 |
131.555 |
|
B2 |
B1 |
B6 |
131.555 |
|
B3 |
B1 |
B4 |
63.895 |
|
B3 |
B1 |
B5 |
96.890 |
|
B3 |
B1 |
B6 |
63.895 |
|
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
|
B4 |
B1 |
B5 |
63.895 |
|
B4 |
B1 |
B6 |
96.890 |
|
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
|
B5 |
B1 |
B6 |
63.895 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
H7 |
131.408 |
|
B1 |
B3 |
H11 |
105.481 |
|
B1 |
B3 |
H14 |
105.481 |
|
B1 |
B4 |
H11 |
105.481 |
|
B1 |
B4 |
H12 |
105.481 |
|
B1 |
B5 |
H9 |
131.408 |
|
B1 |
B5 |
H12 |
105.481 |
|
B1 |
B5 |
H13 |
105.481 |
|
B1 |
B6 |
H10 |
131.408 |
|
B1 |
B6 |
H13 |
105.481 |
|
B1 |
B6 |
H14 |
105.481 |
|
B3 |
B4 |
H8 |
134.570 |
|
B3 |
B4 |
H11 |
48.203 |
|
B3 |
B4 |
H12 |
109.745 |
|
B3 |
B6 |
H10 |
134.570 |
|
B3 |
B6 |
H13 |
109.745 |
|
B3 |
B6 |
H14 |
48.203 |
|
B3 |
H11 |
B4 |
83.595 |
|
B3 |
H14 |
B6 |
83.595 |
|
B4 |
B3 |
H7 |
134.570 |
|
B4 |
B3 |
H11 |
48.203 |
|
B4 |
B3 |
H14 |
109.745 |
|
B4 |
B5 |
H9 |
134.570 |
|
B4 |
B5 |
H12 |
48.203 |
|
B4 |
B5 |
H13 |
109.745 |
|
B4 |
H12 |
B5 |
83.595 |
|
B5 |
B4 |
H8 |
134.570 |
|
B5 |
B4 |
H11 |
109.745 |
|
B5 |
B4 |
H12 |
48.203 |
|
B5 |
B6 |
H10 |
134.570 |
|
B5 |
B6 |
H13 |
48.203 |
|
B5 |
B6 |
H14 |
109.745 |
|
B5 |
H13 |
B6 |
83.595 |
|
B6 |
B3 |
H7 |
134.570 |
|
B6 |
B3 |
H11 |
109.745 |
|
B6 |
B3 |
H14 |
48.203 |
|
B6 |
B5 |
H9 |
134.570 |
|
B6 |
B5 |
H12 |
109.745 |
|
B6 |
B5 |
H13 |
48.203 |
|
H7 |
B3 |
H11 |
108.184 |
|
H7 |
B3 |
H14 |
108.184 |
|
H8 |
B4 |
H11 |
108.184 |
|
H8 |
B4 |
H12 |
108.184 |
|
H9 |
B5 |
H12 |
108.184 |
|
H9 |
B5 |
H13 |
108.184 |
|
H10 |
B6 |
H13 |
108.184 |
|
H10 |
B6 |
H14 |
108.184 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.