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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
PBE1PBE/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 |
0.9824 |
|
0.0000 |
0.0000 |
0.9824 |
| H2 |
0.0000 |
0.0000 |
2.1646 |
|
0.0000 |
0.0000 |
2.1646 |
| B3 |
0.0000 |
1.2647 |
-0.1426 |
|
-0.4752 |
1.1720 |
-0.1426 |
| B4 |
1.2647 |
0.0000 |
-0.1426 |
|
1.1720 |
0.4752 |
-0.1426 |
| B5 |
0.0000 |
-1.2647 |
-0.1426 |
|
0.4752 |
-1.1720 |
-0.1426 |
| B6 |
-1.2647 |
0.0000 |
-0.1426 |
|
-1.1720 |
-0.4752 |
-0.1426 |
| H7 |
0.0000 |
2.4423 |
-0.0108 |
|
-0.9178 |
2.2633 |
-0.0108 |
| H8 |
2.4423 |
0.0000 |
-0.0108 |
|
2.2633 |
0.9178 |
-0.0108 |
| H9 |
0.0000 |
-2.4423 |
-0.0108 |
|
0.9178 |
-2.2633 |
-0.0108 |
| H10 |
-2.4423 |
0.0000 |
-0.0108 |
|
-2.2633 |
-0.9178 |
-0.0108 |
| H11 |
0.9530 |
0.9530 |
-1.0450 |
|
0.5250 |
1.2413 |
-1.0450 |
| H12 |
0.9530 |
-0.9530 |
-1.0450 |
|
1.2413 |
-0.5250 |
-1.0450 |
| H13 |
-0.9530 |
-0.9530 |
-1.0450 |
|
-0.5250 |
-1.2413 |
-1.0450 |
| H14 |
-0.9530 |
0.9530 |
-1.0450 |
|
-1.2413 |
0.5250 |
-1.0450 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
|
1.1822 |
1.6926 |
1.6926 |
1.6926 |
1.6926 |
2.6366 |
2.6366 |
2.6366 |
2.6366 |
2.4345 |
2.4345 |
2.4345 |
2.4345 |
| H2 |
1.1822 |
| 2.6311 |
2.6311 |
2.6311 |
2.6311 |
3.2707 |
3.2707 |
3.2707 |
3.2707 |
3.4811 |
3.4811 |
3.4811 |
3.4811 |
| B3 |
1.6926 |
2.6311 |
| 1.7885 |
2.5293 |
1.7885 |
1.1850 |
2.7535 |
3.7093 |
2.7535 |
1.3489 |
2.5769 |
2.5769 |
1.3489 |
| B4 |
1.6926 |
2.6311 |
1.7885 |
| 1.7885 |
2.5293 |
2.7535 |
1.1850 |
2.7535 |
3.7093 |
1.3489 |
1.3489 |
2.5769 |
2.5769 |
| B5 |
1.6926 |
2.6311 |
2.5293 |
1.7885 |
| 1.7885 |
3.7093 |
2.7535 |
1.1850 |
2.7535 |
2.5769 |
1.3489 |
1.3489 |
2.5769 |
| B6 |
1.6926 |
2.6311 |
1.7885 |
2.5293 |
1.7885 |
| 2.7535 |
3.7093 |
2.7535 |
1.1850 |
2.5769 |
2.5769 |
1.3489 |
1.3489 |
| H7 |
2.6366 |
3.2707 |
1.1850 |
2.7535 |
3.7093 |
2.7535 |
| 3.4540 |
4.8847 |
3.4540 |
2.0484 |
3.6750 |
3.6750 |
2.0484 |
| H8 |
2.6366 |
3.2707 |
2.7535 |
1.1850 |
2.7535 |
3.7093 |
3.4540 |
| 3.4540 |
4.8847 |
2.0484 |
2.0484 |
3.6750 |
3.6750 |
| H9 |
2.6366 |
3.2707 |
3.7093 |
2.7535 |
1.1850 |
2.7535 |
4.8847 |
3.4540 |
| 3.4540 |
3.6750 |
2.0484 |
2.0484 |
3.6750 |
| H10 |
2.6366 |
3.2707 |
2.7535 |
3.7093 |
2.7535 |
1.1850 |
3.4540 |
4.8847 |
3.4540 |
| 3.6750 |
3.6750 |
2.0484 |
2.0484 |
| H11 |
2.4345 |
3.4811 |
1.3489 |
1.3489 |
2.5769 |
2.5769 |
2.0484 |
2.0484 |
3.6750 |
3.6750 |
| 1.9060 |
2.6955 |
1.9060 |
| H12 |
2.4345 |
3.4811 |
2.5769 |
1.3489 |
1.3489 |
2.5769 |
3.6750 |
2.0484 |
2.0484 |
3.6750 |
1.9060 |
| 1.9060 |
2.6955 |
| H13 |
2.4345 |
3.4811 |
2.5769 |
2.5769 |
1.3489 |
1.3489 |
3.6750 |
3.6750 |
2.0484 |
2.0484 |
2.6955 |
1.9060 |
| 1.9060 |
| H14 |
2.4345 |
3.4811 |
1.3489 |
2.5769 |
2.5769 |
1.3489 |
2.0484 |
3.6750 |
3.6750 |
2.0484 |
1.9060 |
2.6955 |
1.9060 |
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Maximum atom distance is 4.8847Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
B4 |
58.108 |
|
B1 |
B3 |
B6 |
58.108 |
|
B1 |
B4 |
B3 |
58.108 |
|
B1 |
B4 |
B5 |
58.108 |
|
B1 |
B5 |
B6 |
58.108 |
|
B2 |
B1 |
B3 |
131.655 |
|
B2 |
B1 |
B4 |
131.655 |
|
B2 |
B1 |
B5 |
131.655 |
|
B2 |
B1 |
B6 |
131.655 |
|
B3 |
B1 |
B4 |
63.784 |
|
B3 |
B1 |
B5 |
96.690 |
|
B3 |
B1 |
B6 |
63.784 |
|
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
|
B4 |
B1 |
B5 |
63.784 |
|
B4 |
B1 |
B6 |
96.690 |
|
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
|
B5 |
B1 |
B6 |
63.784 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
H7 |
131.959 |
|
B1 |
B3 |
H11 |
105.783 |
|
B1 |
B3 |
H14 |
105.783 |
|
B1 |
B4 |
H11 |
105.783 |
|
B1 |
B4 |
H12 |
105.783 |
|
B1 |
B5 |
H9 |
131.959 |
|
B1 |
B5 |
H12 |
105.783 |
|
B1 |
B5 |
H13 |
105.783 |
|
B1 |
B6 |
H10 |
131.959 |
|
B1 |
B6 |
H13 |
105.783 |
|
B1 |
B6 |
H14 |
105.783 |
|
B3 |
B4 |
H8 |
134.646 |
|
B3 |
B4 |
H11 |
48.476 |
|
B3 |
B4 |
H12 |
109.644 |
|
B3 |
B6 |
H10 |
134.646 |
|
B3 |
B6 |
H13 |
109.644 |
|
B3 |
B6 |
H14 |
48.476 |
|
B3 |
H11 |
B4 |
83.048 |
|
B3 |
H14 |
B6 |
83.048 |
|
B4 |
B3 |
H7 |
134.646 |
|
B4 |
B3 |
H11 |
48.476 |
|
B4 |
B3 |
H14 |
109.644 |
|
B4 |
B5 |
H9 |
134.646 |
|
B4 |
B5 |
H12 |
48.476 |
|
B4 |
B5 |
H13 |
109.644 |
|
B4 |
H12 |
B5 |
83.048 |
|
B5 |
B4 |
H8 |
134.646 |
|
B5 |
B4 |
H11 |
109.644 |
|
B5 |
B4 |
H12 |
48.476 |
|
B5 |
B6 |
H10 |
134.646 |
|
B5 |
B6 |
H13 |
48.476 |
|
B5 |
B6 |
H14 |
109.644 |
|
B5 |
H13 |
B6 |
83.048 |
|
B6 |
B3 |
H7 |
134.646 |
|
B6 |
B3 |
H11 |
109.644 |
|
B6 |
B3 |
H14 |
48.476 |
|
B6 |
B5 |
H9 |
134.646 |
|
B6 |
B5 |
H12 |
109.644 |
|
B6 |
B5 |
H13 |
48.476 |
|
H7 |
B3 |
H11 |
107.699 |
|
H7 |
B3 |
H14 |
107.699 |
|
H8 |
B4 |
H11 |
107.699 |
|
H8 |
B4 |
H12 |
107.699 |
|
H9 |
B5 |
H12 |
107.699 |
|
H9 |
B5 |
H13 |
107.699 |
|
H10 |
B6 |
H13 |
107.699 |
|
H10 |
B6 |
H14 |
107.699 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.