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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/6-31+G**
Point group is C4v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.9772 |
|
0.0000 |
0.0000 |
0.9772 |
H2 |
0.0000 |
0.0000 |
2.1598 |
|
0.0000 |
0.0000 |
2.1598 |
B3 |
0.0000 |
1.2718 |
-0.1444 |
|
-0.8142 |
0.9771 |
-0.1444 |
B4 |
1.2718 |
0.0000 |
-0.1444 |
|
0.9771 |
0.8142 |
-0.1444 |
B5 |
0.0000 |
-1.2718 |
-0.1444 |
|
0.8142 |
-0.9771 |
-0.1444 |
B6 |
-1.2718 |
0.0000 |
-0.1444 |
|
-0.9771 |
-0.8142 |
-0.1444 |
H7 |
0.0000 |
2.4473 |
-0.0040 |
|
-1.5667 |
1.8801 |
-0.0040 |
H8 |
2.4473 |
0.0000 |
-0.0040 |
|
1.8801 |
1.5667 |
-0.0040 |
H9 |
0.0000 |
-2.4473 |
-0.0040 |
|
1.5667 |
-1.8801 |
-0.0040 |
H10 |
-2.4473 |
0.0000 |
-0.0040 |
|
-1.8801 |
-1.5667 |
-0.0040 |
H11 |
0.9590 |
0.9590 |
-1.0356 |
|
0.1228 |
1.3507 |
-1.0356 |
H12 |
0.9590 |
-0.9590 |
-1.0356 |
|
1.3507 |
-0.1228 |
-1.0356 |
H13 |
-0.9590 |
-0.9590 |
-1.0356 |
|
-0.1228 |
-1.3507 |
-1.0356 |
H14 |
-0.9590 |
0.9590 |
-1.0356 |
|
-1.3507 |
0.1228 |
-1.0356 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
|
1.1826 |
1.6957 |
1.6957 |
1.6957 |
1.6957 |
2.6367 |
2.6367 |
2.6367 |
2.6367 |
2.4271 |
2.4271 |
2.4271 |
2.4271 |
H2 |
1.1826 |
| 2.6319 |
2.6319 |
2.6319 |
2.6319 |
3.2667 |
3.2667 |
3.2667 |
3.2667 |
3.4713 |
3.4713 |
3.4713 |
3.4713 |
B3 |
1.6957 |
2.6319 |
| 1.7987 |
2.5437 |
1.7987 |
1.1838 |
2.7616 |
3.7218 |
2.7616 |
1.3460 |
2.5867 |
2.5867 |
1.3460 |
B4 |
1.6957 |
2.6319 |
1.7987 |
| 1.7987 |
2.5437 |
2.7616 |
1.1838 |
2.7616 |
3.7218 |
1.3460 |
1.3460 |
2.5867 |
2.5867 |
B5 |
1.6957 |
2.6319 |
2.5437 |
1.7987 |
| 1.7987 |
3.7218 |
2.7616 |
1.1838 |
2.7616 |
2.5867 |
1.3460 |
1.3460 |
2.5867 |
B6 |
1.6957 |
2.6319 |
1.7987 |
2.5437 |
1.7987 |
| 2.7616 |
3.7218 |
2.7616 |
1.1838 |
2.5867 |
2.5867 |
1.3460 |
1.3460 |
H7 |
2.6367 |
3.2667 |
1.1838 |
2.7616 |
3.7218 |
2.7616 |
| 3.4610 |
4.8946 |
3.4610 |
2.0491 |
3.6861 |
3.6861 |
2.0491 |
H8 |
2.6367 |
3.2667 |
2.7616 |
1.1838 |
2.7616 |
3.7218 |
3.4610 |
| 3.4610 |
4.8946 |
2.0491 |
2.0491 |
3.6861 |
3.6861 |
H9 |
2.6367 |
3.2667 |
3.7218 |
2.7616 |
1.1838 |
2.7616 |
4.8946 |
3.4610 |
| 3.4610 |
3.6861 |
2.0491 |
2.0491 |
3.6861 |
H10 |
2.6367 |
3.2667 |
2.7616 |
3.7218 |
2.7616 |
1.1838 |
3.4610 |
4.8946 |
3.4610 |
| 3.6861 |
3.6861 |
2.0491 |
2.0491 |
H11 |
2.4271 |
3.4713 |
1.3460 |
1.3460 |
2.5867 |
2.5867 |
2.0491 |
2.0491 |
3.6861 |
3.6861 |
| 1.9181 |
2.7126 |
1.9181 |
H12 |
2.4271 |
3.4713 |
2.5867 |
1.3460 |
1.3460 |
2.5867 |
3.6861 |
2.0491 |
2.0491 |
3.6861 |
1.9181 |
| 1.9181 |
2.7126 |
H13 |
2.4271 |
3.4713 |
2.5867 |
2.5867 |
1.3460 |
1.3460 |
3.6861 |
3.6861 |
2.0491 |
2.0491 |
2.7126 |
1.9181 |
| 1.9181 |
H14 |
2.4271 |
3.4713 |
1.3460 |
2.5867 |
2.5867 |
1.3460 |
2.0491 |
3.6861 |
3.6861 |
2.0491 |
1.9181 |
2.7126 |
1.9181 |
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Maximum atom distance is 4.8946Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
B4 |
57.971 |
|
B1 |
B3 |
B6 |
57.971 |
B1 |
B4 |
B3 |
57.971 |
|
B1 |
B4 |
B5 |
57.971 |
B1 |
B5 |
B6 |
57.971 |
|
B2 |
B1 |
B3 |
131.408 |
B2 |
B1 |
B4 |
131.408 |
|
B2 |
B1 |
B5 |
131.408 |
B2 |
B1 |
B6 |
131.408 |
|
B3 |
B1 |
B4 |
64.057 |
B3 |
B1 |
B5 |
97.184 |
|
B3 |
B1 |
B6 |
64.057 |
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
B4 |
B1 |
B5 |
64.057 |
|
B4 |
B1 |
B6 |
97.184 |
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
B5 |
B1 |
B6 |
64.057 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
H7 |
131.781 |
|
B1 |
B3 |
H11 |
105.285 |
B1 |
B3 |
H14 |
105.285 |
|
B1 |
B4 |
H11 |
105.285 |
B1 |
B4 |
H12 |
105.285 |
|
B1 |
B5 |
H9 |
131.781 |
B1 |
B5 |
H12 |
105.285 |
|
B1 |
B5 |
H13 |
105.285 |
B1 |
B6 |
H10 |
131.781 |
|
B1 |
B6 |
H13 |
105.285 |
B1 |
B6 |
H14 |
105.285 |
|
B3 |
B4 |
H8 |
134.597 |
B3 |
B4 |
H11 |
48.077 |
|
B3 |
B4 |
H12 |
109.846 |
B3 |
B6 |
H10 |
134.597 |
|
B3 |
B6 |
H13 |
109.846 |
B3 |
B6 |
H14 |
48.077 |
|
B3 |
H11 |
B4 |
83.846 |
B3 |
H14 |
B6 |
83.846 |
|
B4 |
B3 |
H7 |
134.597 |
B4 |
B3 |
H11 |
48.077 |
|
B4 |
B3 |
H14 |
109.846 |
B4 |
B5 |
H9 |
134.597 |
|
B4 |
B5 |
H12 |
48.077 |
B4 |
B5 |
H13 |
109.846 |
|
B4 |
H12 |
B5 |
83.846 |
B5 |
B4 |
H8 |
134.597 |
|
B5 |
B4 |
H11 |
109.846 |
B5 |
B4 |
H12 |
48.077 |
|
B5 |
B6 |
H10 |
134.597 |
B5 |
B6 |
H13 |
48.077 |
|
B5 |
B6 |
H14 |
109.846 |
B5 |
H13 |
B6 |
83.846 |
|
B6 |
B3 |
H7 |
134.597 |
B6 |
B3 |
H11 |
109.846 |
|
B6 |
B3 |
H14 |
48.077 |
B6 |
B5 |
H9 |
134.597 |
|
B6 |
B5 |
H12 |
109.846 |
B6 |
B5 |
H13 |
48.077 |
|
H7 |
B3 |
H11 |
108.015 |
H7 |
B3 |
H14 |
108.015 |
|
H8 |
B4 |
H11 |
108.015 |
H8 |
B4 |
H12 |
108.015 |
|
H9 |
B5 |
H12 |
108.015 |
H9 |
B5 |
H13 |
108.015 |
|
H10 |
B6 |
H13 |
108.015 |
H10 |
B6 |
H14 |
108.015 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.