|
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
QCISD/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 |
0.9760 |
|
0.0000 |
0.0000 |
0.9760 |
| H2 |
0.0000 |
0.0000 |
2.1636 |
|
0.0000 |
0.0000 |
2.1636 |
| B3 |
0.0000 |
1.2683 |
-0.1448 |
|
0.9629 |
0.8254 |
-0.1448 |
| B4 |
1.2683 |
0.0000 |
-0.1448 |
|
-0.8254 |
0.9629 |
-0.1448 |
| B5 |
0.0000 |
-1.2683 |
-0.1448 |
|
-0.9629 |
-0.8254 |
-0.1448 |
| B6 |
-1.2683 |
0.0000 |
-0.1448 |
|
0.8254 |
-0.9629 |
-0.1448 |
| H7 |
0.0000 |
2.4488 |
0.0019 |
|
1.8593 |
1.5937 |
0.0019 |
| H8 |
2.4488 |
0.0000 |
0.0019 |
|
-1.5937 |
1.8593 |
0.0019 |
| H9 |
0.0000 |
-2.4488 |
0.0019 |
|
-1.8593 |
-1.5937 |
0.0019 |
| H10 |
-2.4488 |
0.0000 |
0.0019 |
|
1.5937 |
-1.8593 |
0.0019 |
| H11 |
0.9565 |
0.9565 |
-1.0388 |
|
0.1037 |
1.3487 |
-1.0388 |
| H12 |
0.9565 |
-0.9565 |
-1.0388 |
|
-1.3487 |
0.1037 |
-1.0388 |
| H13 |
-0.9565 |
-0.9565 |
-1.0388 |
|
-0.1037 |
-1.3487 |
-1.0388 |
| H14 |
-0.9565 |
0.9565 |
-1.0388 |
|
1.3487 |
-0.1037 |
-1.0388 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
B3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
|
1.1876 |
1.6926 |
1.6926 |
1.6926 |
1.6926 |
2.6355 |
2.6355 |
2.6355 |
2.6355 |
2.4267 |
2.4267 |
2.4267 |
2.4267 |
| H2 |
1.1876 |
| 2.6339 |
2.6339 |
2.6339 |
2.6339 |
3.2664 |
3.2664 |
3.2664 |
3.2664 |
3.4763 |
3.4763 |
3.4763 |
3.4763 |
| B3 |
1.6926 |
2.6339 |
| 1.7936 |
2.5365 |
1.7936 |
1.1896 |
2.7617 |
3.7200 |
2.7617 |
1.3458 |
2.5814 |
2.5814 |
1.3458 |
| B4 |
1.6926 |
2.6339 |
1.7936 |
| 1.7936 |
2.5365 |
2.7617 |
1.1896 |
2.7617 |
3.7200 |
1.3458 |
1.3458 |
2.5814 |
2.5814 |
| B5 |
1.6926 |
2.6339 |
2.5365 |
1.7936 |
| 1.7936 |
3.7200 |
2.7617 |
1.1896 |
2.7617 |
2.5814 |
1.3458 |
1.3458 |
2.5814 |
| B6 |
1.6926 |
2.6339 |
1.7936 |
2.5365 |
1.7936 |
| 2.7617 |
3.7200 |
2.7617 |
1.1896 |
2.5814 |
2.5814 |
1.3458 |
1.3458 |
| H7 |
2.6355 |
3.2664 |
1.1896 |
2.7617 |
3.7200 |
2.7617 |
| 3.4632 |
4.8976 |
3.4632 |
2.0555 |
3.6870 |
3.6870 |
2.0555 |
| H8 |
2.6355 |
3.2664 |
2.7617 |
1.1896 |
2.7617 |
3.7200 |
3.4632 |
| 3.4632 |
4.8976 |
2.0555 |
2.0555 |
3.6870 |
3.6870 |
| H9 |
2.6355 |
3.2664 |
3.7200 |
2.7617 |
1.1896 |
2.7617 |
4.8976 |
3.4632 |
| 3.4632 |
3.6870 |
2.0555 |
2.0555 |
3.6870 |
| H10 |
2.6355 |
3.2664 |
2.7617 |
3.7200 |
2.7617 |
1.1896 |
3.4632 |
4.8976 |
3.4632 |
| 3.6870 |
3.6870 |
2.0555 |
2.0555 |
| H11 |
2.4267 |
3.4763 |
1.3458 |
1.3458 |
2.5814 |
2.5814 |
2.0555 |
2.0555 |
3.6870 |
3.6870 |
| 1.9130 |
2.7053 |
1.9130 |
| H12 |
2.4267 |
3.4763 |
2.5814 |
1.3458 |
1.3458 |
2.5814 |
3.6870 |
2.0555 |
2.0555 |
3.6870 |
1.9130 |
| 1.9130 |
2.7053 |
| H13 |
2.4267 |
3.4763 |
2.5814 |
2.5814 |
1.3458 |
1.3458 |
3.6870 |
3.6870 |
2.0555 |
2.0555 |
2.7053 |
1.9130 |
| 1.9130 |
| H14 |
2.4267 |
3.4763 |
1.3458 |
2.5814 |
2.5814 |
1.3458 |
2.0555 |
3.6870 |
3.6870 |
2.0555 |
1.9130 |
2.7053 |
1.9130 |
|
Maximum atom distance is 4.8976Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
B4 |
58.005 |
|
B1 |
B3 |
B6 |
58.005 |
|
B1 |
B4 |
B3 |
58.005 |
|
B1 |
B4 |
B5 |
58.005 |
|
B1 |
B5 |
B6 |
58.005 |
|
B2 |
B1 |
B3 |
131.469 |
|
B2 |
B1 |
B4 |
131.469 |
|
B2 |
B1 |
B5 |
131.469 |
|
B2 |
B1 |
B6 |
131.469 |
|
B3 |
B1 |
B4 |
63.990 |
|
B3 |
B1 |
B5 |
97.062 |
|
B3 |
B1 |
B6 |
63.990 |
|
B3 |
B4 |
B5 |
90.000 |
|
B3 |
B6 |
B5 |
90.000 |
|
B4 |
B1 |
B5 |
63.990 |
|
B4 |
B1 |
B6 |
97.062 |
|
B4 |
B3 |
B6 |
90.000 |
|
B4 |
B5 |
B6 |
90.000 |
|
B5 |
B1 |
B6 |
63.990 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B3 |
H7 |
131.446 |
|
B1 |
B3 |
H11 |
105.443 |
|
B1 |
B3 |
H14 |
105.443 |
|
B1 |
B4 |
H11 |
105.443 |
|
B1 |
B4 |
H12 |
105.443 |
|
B1 |
B5 |
H9 |
131.446 |
|
B1 |
B5 |
H12 |
105.443 |
|
B1 |
B5 |
H13 |
105.443 |
|
B1 |
B6 |
H10 |
131.446 |
|
B1 |
B6 |
H13 |
105.443 |
|
B1 |
B6 |
H14 |
105.443 |
|
B3 |
B4 |
H8 |
134.564 |
|
B3 |
B4 |
H11 |
48.213 |
|
B3 |
B4 |
H12 |
109.800 |
|
B3 |
B6 |
H10 |
134.564 |
|
B3 |
B6 |
H13 |
109.800 |
|
B3 |
B6 |
H14 |
48.213 |
|
B3 |
H11 |
B4 |
83.574 |
|
B3 |
H14 |
B6 |
83.574 |
|
B4 |
B3 |
H7 |
134.564 |
|
B4 |
B3 |
H11 |
48.213 |
|
B4 |
B3 |
H14 |
109.800 |
|
B4 |
B5 |
H9 |
134.564 |
|
B4 |
B5 |
H12 |
48.213 |
|
B4 |
B5 |
H13 |
109.800 |
|
B4 |
H12 |
B5 |
83.574 |
|
B5 |
B4 |
H8 |
134.564 |
|
B5 |
B4 |
H11 |
109.800 |
|
B5 |
B4 |
H12 |
48.213 |
|
B5 |
B6 |
H10 |
134.564 |
|
B5 |
B6 |
H13 |
48.213 |
|
B5 |
B6 |
H14 |
109.800 |
|
B5 |
H13 |
B6 |
83.574 |
|
B6 |
B3 |
H7 |
134.564 |
|
B6 |
B3 |
H11 |
109.800 |
|
B6 |
B3 |
H14 |
48.213 |
|
B6 |
B5 |
H9 |
134.564 |
|
B6 |
B5 |
H12 |
109.800 |
|
B6 |
B5 |
H13 |
48.213 |
|
H7 |
B3 |
H11 |
108.169 |
|
H7 |
B3 |
H14 |
108.169 |
|
H8 |
B4 |
H11 |
108.169 |
|
H8 |
B4 |
H12 |
108.169 |
|
H9 |
B5 |
H12 |
108.169 |
|
H9 |
B5 |
H13 |
108.169 |
|
H10 |
B6 |
H13 |
108.169 |
|
H10 |
B6 |
H14 |
108.169 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.