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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
CID/3-21G*
Point group is C4v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.9796 |
|
0.0000 |
0.0000 |
0.9796 |
H2 |
0.0000 |
0.0000 |
2.1621 |
|
0.0000 |
0.0000 |
2.1621 |
B3 |
0.0000 |
1.2891 |
-0.1450 |
|
1.1883 |
-0.4996 |
-0.1450 |
B4 |
1.2891 |
0.0000 |
-0.1450 |
|
0.4996 |
1.1883 |
-0.1450 |
B5 |
0.0000 |
-1.2891 |
-0.1450 |
|
-1.1883 |
0.4996 |
-0.1450 |
B6 |
-1.2891 |
0.0000 |
-0.1450 |
|
-0.4996 |
-1.1883 |
-0.1450 |
H7 |
0.0000 |
2.4642 |
0.0047 |
|
2.2716 |
-0.9551 |
0.0047 |
H8 |
2.4642 |
0.0000 |
0.0047 |
|
0.9551 |
2.2716 |
0.0047 |
H9 |
0.0000 |
-2.4642 |
0.0047 |
|
-2.2716 |
0.9551 |
0.0047 |
H10 |
-2.4642 |
0.0000 |
0.0047 |
|
-0.9551 |
-2.2716 |
0.0047 |
H11 |
0.9534 |
0.9534 |
-1.0449 |
|
1.2485 |
0.5094 |
-1.0449 |
H12 |
0.9534 |
-0.9534 |
-1.0449 |
|
-0.5094 |
1.2485 |
-1.0449 |
H13 |
-0.9534 |
-0.9534 |
-1.0449 |
|
-1.2485 |
-0.5094 |
-1.0449 |
H14 |
-0.9534 |
0.9534 |
-1.0449 |
|
0.5094 |
-1.2485 |
-1.0449 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
|
1.1824 |
1.7107 |
1.7107 |
1.7107 |
1.7107 |
2.6501 |
2.6501 |
2.6501 |
2.6501 |
2.4325 |
2.4325 |
2.4325 |
2.4325 |
H2 |
1.1824 |
| 2.6428 |
2.6428 |
2.6428 |
2.6428 |
3.2751 |
3.2751 |
3.2751 |
3.2751 |
3.4789 |
3.4789 |
3.4789 |
3.4789 |
B3 |
1.7107 |
2.6428 |
| 1.8231 |
2.5782 |
1.8231 |
1.1846 |
2.7851 |
3.7563 |
2.7851 |
1.3534 |
2.5977 |
2.5977 |
1.3534 |
B4 |
1.7107 |
2.6428 |
1.8231 |
| 1.8231 |
2.5782 |
2.7851 |
1.1846 |
2.7851 |
3.7563 |
1.3534 |
1.3534 |
2.5977 |
2.5977 |
B5 |
1.7107 |
2.6428 |
2.5782 |
1.8231 |
| 1.8231 |
3.7563 |
2.7851 |
1.1846 |
2.7851 |
2.5977 |
1.3534 |
1.3534 |
2.5977 |
B6 |
1.7107 |
2.6428 |
1.8231 |
2.5782 |
1.8231 |
| 2.7851 |
3.7563 |
2.7851 |
1.1846 |
2.5977 |
2.5977 |
1.3534 |
1.3534 |
H7 |
2.6501 |
3.2751 |
1.1846 |
2.7851 |
3.7563 |
2.7851 |
| 3.4849 |
4.9284 |
3.4849 |
2.0720 |
3.7001 |
3.7001 |
2.0720 |
H8 |
2.6501 |
3.2751 |
2.7851 |
1.1846 |
2.7851 |
3.7563 |
3.4849 |
| 3.4849 |
4.9284 |
2.0720 |
2.0720 |
3.7001 |
3.7001 |
H9 |
2.6501 |
3.2751 |
3.7563 |
2.7851 |
1.1846 |
2.7851 |
4.9284 |
3.4849 |
| 3.4849 |
3.7001 |
2.0720 |
2.0720 |
3.7001 |
H10 |
2.6501 |
3.2751 |
2.7851 |
3.7563 |
2.7851 |
1.1846 |
3.4849 |
4.9284 |
3.4849 |
| 3.7001 |
3.7001 |
2.0720 |
2.0720 |
H11 |
2.4325 |
3.4789 |
1.3534 |
1.3534 |
2.5977 |
2.5977 |
2.0720 |
2.0720 |
3.7001 |
3.7001 |
| 1.9069 |
2.6967 |
1.9069 |
H12 |
2.4325 |
3.4789 |
2.5977 |
1.3534 |
1.3534 |
2.5977 |
3.7001 |
2.0720 |
2.0720 |
3.7001 |
1.9069 |
| 1.9069 |
2.6967 |
H13 |
2.4325 |
3.4789 |
2.5977 |
2.5977 |
1.3534 |
1.3534 |
3.7001 |
3.7001 |
2.0720 |
2.0720 |
2.6967 |
1.9069 |
| 1.9069 |
H14 |
2.4325 |
3.4789 |
1.3534 |
2.5977 |
2.5977 |
1.3534 |
2.0720 |
3.7001 |
3.7001 |
2.0720 |
1.9069 |
2.6967 |
1.9069 |
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Maximum atom distance is 4.9284Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
B4 |
57.803 |
|
B1 |
B3 |
B6 |
57.803 |
B1 |
B4 |
B3 |
57.803 |
|
B1 |
B4 |
B5 |
57.803 |
B1 |
B5 |
B6 |
57.803 |
|
B2 |
B1 |
B3 |
131.101 |
B2 |
B1 |
B4 |
131.101 |
|
B2 |
B1 |
B5 |
131.101 |
B2 |
B1 |
B6 |
131.101 |
|
B3 |
B1 |
B4 |
64.395 |
B3 |
B1 |
B5 |
97.797 |
|
B3 |
B1 |
B6 |
64.395 |
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
B4 |
B1 |
B5 |
64.395 |
|
B4 |
B1 |
B6 |
97.797 |
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
B5 |
B1 |
B6 |
64.395 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B3 |
H7 |
131.640 |
|
B1 |
B3 |
H11 |
104.492 |
B1 |
B3 |
H14 |
104.492 |
|
B1 |
B4 |
H11 |
104.492 |
B1 |
B4 |
H12 |
104.492 |
|
B1 |
B5 |
H9 |
131.640 |
B1 |
B5 |
H12 |
104.492 |
|
B1 |
B5 |
H13 |
104.492 |
B1 |
B6 |
H10 |
131.640 |
|
B1 |
B6 |
H13 |
104.492 |
B1 |
B6 |
H14 |
104.492 |
|
B3 |
B4 |
H8 |
134.543 |
B3 |
B4 |
H11 |
47.659 |
|
B3 |
B4 |
H12 |
108.831 |
B3 |
B6 |
H10 |
134.543 |
|
B3 |
B6 |
H13 |
108.831 |
B3 |
B6 |
H14 |
47.659 |
|
B3 |
H11 |
B4 |
84.681 |
B3 |
H14 |
B6 |
84.681 |
|
B4 |
B3 |
H7 |
134.543 |
B4 |
B3 |
H11 |
47.659 |
|
B4 |
B3 |
H14 |
108.831 |
B4 |
B5 |
H9 |
134.543 |
|
B4 |
B5 |
H12 |
47.659 |
B4 |
B5 |
H13 |
108.831 |
|
B4 |
H12 |
B5 |
84.681 |
B5 |
B4 |
H8 |
134.543 |
|
B5 |
B4 |
H11 |
108.831 |
B5 |
B4 |
H12 |
47.659 |
|
B5 |
B6 |
H10 |
134.543 |
B5 |
B6 |
H13 |
47.659 |
|
B5 |
B6 |
H14 |
108.831 |
B5 |
H13 |
B6 |
84.681 |
|
B6 |
B3 |
H7 |
134.543 |
B6 |
B3 |
H11 |
108.831 |
|
B6 |
B3 |
H14 |
47.659 |
B6 |
B5 |
H9 |
134.543 |
|
B6 |
B5 |
H12 |
108.831 |
B6 |
B5 |
H13 |
47.659 |
|
H7 |
B3 |
H11 |
109.272 |
H7 |
B3 |
H14 |
109.272 |
|
H8 |
B4 |
H11 |
109.272 |
H8 |
B4 |
H12 |
109.272 |
|
H9 |
B5 |
H12 |
109.272 |
H9 |
B5 |
H13 |
109.272 |
|
H10 |
B6 |
H13 |
109.272 |
H10 |
B6 |
H14 |
109.272 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.