|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B1B95/6-31G
Point group is C4v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.9790 |
|
0.0000 |
0.0000 |
0.9790 |
H2 |
0.0000 |
0.0000 |
2.1568 |
|
0.0000 |
0.0000 |
2.1568 |
B3 |
0.0000 |
1.2714 |
-0.1452 |
|
1.2636 |
-0.1403 |
-0.1452 |
B4 |
1.2714 |
0.0000 |
-0.1452 |
|
0.1403 |
1.2636 |
-0.1452 |
B5 |
0.0000 |
-1.2714 |
-0.1452 |
|
-1.2636 |
0.1403 |
-0.1452 |
B6 |
-1.2714 |
0.0000 |
-0.1452 |
|
-0.1403 |
-1.2636 |
-0.1452 |
H7 |
0.0000 |
2.4411 |
0.0064 |
|
2.4262 |
-0.2694 |
0.0064 |
H8 |
2.4411 |
0.0000 |
0.0064 |
|
0.2694 |
2.4262 |
0.0064 |
H9 |
0.0000 |
-2.4411 |
0.0064 |
|
-2.4262 |
0.2694 |
0.0064 |
H10 |
-2.4411 |
0.0000 |
0.0064 |
|
-0.2694 |
-2.4262 |
0.0064 |
H11 |
0.9609 |
0.9609 |
-1.0435 |
|
1.0610 |
0.8490 |
-1.0435 |
H12 |
0.9609 |
-0.9609 |
-1.0435 |
|
-0.8490 |
1.0610 |
-1.0435 |
H13 |
-0.9609 |
-0.9609 |
-1.0435 |
|
-1.0610 |
-0.8490 |
-1.0435 |
H14 |
-0.9609 |
0.9609 |
-1.0435 |
|
0.8490 |
-1.0610 |
-1.0435 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
|
1.1778 |
1.6971 |
1.6971 |
1.6971 |
1.6971 |
2.6278 |
2.6278 |
2.6278 |
2.6278 |
2.4367 |
2.4367 |
2.4367 |
2.4367 |
H2 |
1.1778 |
| 2.6297 |
2.6297 |
2.6297 |
2.6297 |
3.2532 |
3.2532 |
3.2532 |
3.2532 |
3.4769 |
3.4769 |
3.4769 |
3.4769 |
B3 |
1.6971 |
2.6297 |
| 1.7980 |
2.5428 |
1.7980 |
1.1795 |
2.7565 |
3.7156 |
2.7565 |
1.3516 |
2.5910 |
2.5910 |
1.3516 |
B4 |
1.6971 |
2.6297 |
1.7980 |
| 1.7980 |
2.5428 |
2.7565 |
1.1795 |
2.7565 |
3.7156 |
1.3516 |
1.3516 |
2.5910 |
2.5910 |
B5 |
1.6971 |
2.6297 |
2.5428 |
1.7980 |
| 1.7980 |
3.7156 |
2.7565 |
1.1795 |
2.7565 |
2.5910 |
1.3516 |
1.3516 |
2.5910 |
B6 |
1.6971 |
2.6297 |
1.7980 |
2.5428 |
1.7980 |
| 2.7565 |
3.7156 |
2.7565 |
1.1795 |
2.5910 |
2.5910 |
1.3516 |
1.3516 |
H7 |
2.6278 |
3.2532 |
1.1795 |
2.7565 |
3.7156 |
2.7565 |
| 3.4523 |
4.8822 |
3.4523 |
2.0535 |
3.6877 |
3.6877 |
2.0535 |
H8 |
2.6278 |
3.2532 |
2.7565 |
1.1795 |
2.7565 |
3.7156 |
3.4523 |
| 3.4523 |
4.8822 |
2.0535 |
2.0535 |
3.6877 |
3.6877 |
H9 |
2.6278 |
3.2532 |
3.7156 |
2.7565 |
1.1795 |
2.7565 |
4.8822 |
3.4523 |
| 3.4523 |
3.6877 |
2.0535 |
2.0535 |
3.6877 |
H10 |
2.6278 |
3.2532 |
2.7565 |
3.7156 |
2.7565 |
1.1795 |
3.4523 |
4.8822 |
3.4523 |
| 3.6877 |
3.6877 |
2.0535 |
2.0535 |
H11 |
2.4367 |
3.4769 |
1.3516 |
1.3516 |
2.5910 |
2.5910 |
2.0535 |
2.0535 |
3.6877 |
3.6877 |
| 1.9218 |
2.7178 |
1.9218 |
H12 |
2.4367 |
3.4769 |
2.5910 |
1.3516 |
1.3516 |
2.5910 |
3.6877 |
2.0535 |
2.0535 |
3.6877 |
1.9218 |
| 1.9218 |
2.7178 |
H13 |
2.4367 |
3.4769 |
2.5910 |
2.5910 |
1.3516 |
1.3516 |
3.6877 |
3.6877 |
2.0535 |
2.0535 |
2.7178 |
1.9218 |
| 1.9218 |
H14 |
2.4367 |
3.4769 |
1.3516 |
2.5910 |
2.5910 |
1.3516 |
2.0535 |
3.6877 |
3.6877 |
2.0535 |
1.9218 |
2.7178 |
1.9218 |
|
Maximum atom distance is 4.8822Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
B4 |
58.014 |
|
B1 |
B3 |
B6 |
58.014 |
B1 |
B4 |
B3 |
58.014 |
|
B1 |
B4 |
B5 |
58.014 |
B1 |
B5 |
B6 |
58.014 |
|
B2 |
B1 |
B3 |
131.485 |
B2 |
B1 |
B4 |
131.485 |
|
B2 |
B1 |
B5 |
131.485 |
B2 |
B1 |
B6 |
131.485 |
|
B3 |
B1 |
B4 |
63.973 |
B3 |
B1 |
B5 |
97.031 |
|
B3 |
B1 |
B6 |
63.973 |
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
B4 |
B1 |
B5 |
63.973 |
|
B4 |
B1 |
B6 |
97.031 |
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
B5 |
B1 |
B6 |
63.973 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
H7 |
131.131 |
|
B1 |
B3 |
H11 |
105.557 |
B1 |
B3 |
H14 |
105.557 |
|
B1 |
B4 |
H11 |
105.557 |
B1 |
B4 |
H12 |
105.557 |
|
B1 |
B5 |
H9 |
131.131 |
B1 |
B5 |
H12 |
105.557 |
|
B1 |
B5 |
H13 |
105.557 |
B1 |
B6 |
H10 |
131.131 |
|
B1 |
B6 |
H13 |
105.557 |
B1 |
B6 |
H14 |
105.557 |
|
B3 |
B4 |
H8 |
134.527 |
B3 |
B4 |
H11 |
48.306 |
|
B3 |
B4 |
H12 |
109.892 |
B3 |
B6 |
H10 |
134.527 |
|
B3 |
B6 |
H13 |
109.892 |
B3 |
B6 |
H14 |
48.306 |
|
B3 |
H11 |
B4 |
83.388 |
B3 |
H14 |
B6 |
83.388 |
|
B4 |
B3 |
H7 |
134.527 |
B4 |
B3 |
H11 |
48.306 |
|
B4 |
B3 |
H14 |
109.892 |
B4 |
B5 |
H9 |
134.527 |
|
B4 |
B5 |
H12 |
48.306 |
B4 |
B5 |
H13 |
109.892 |
|
B4 |
H12 |
B5 |
83.388 |
B5 |
B4 |
H8 |
134.527 |
|
B5 |
B4 |
H11 |
109.892 |
B5 |
B4 |
H12 |
48.306 |
|
B5 |
B6 |
H10 |
134.527 |
B5 |
B6 |
H13 |
48.306 |
|
B5 |
B6 |
H14 |
109.892 |
B5 |
H13 |
B6 |
83.388 |
|
B6 |
B3 |
H7 |
134.527 |
B6 |
B3 |
H11 |
109.892 |
|
B6 |
B3 |
H14 |
48.306 |
B6 |
B5 |
H9 |
134.527 |
|
B6 |
B5 |
H12 |
109.892 |
B6 |
B5 |
H13 |
48.306 |
|
H7 |
B3 |
H11 |
108.256 |
H7 |
B3 |
H14 |
108.256 |
|
H8 |
B4 |
H11 |
108.256 |
H8 |
B4 |
H12 |
108.256 |
|
H9 |
B5 |
H12 |
108.256 |
H9 |
B5 |
H13 |
108.256 |
|
H10 |
B6 |
H13 |
108.256 |
H10 |
B6 |
H14 |
108.256 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.