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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 B4H10 (Tetraborane(10))
1A1 C2V
1910171554
InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2 INChIKey=WEYOKDYZYYMRSQ-UHFFFAOYSA-N
HF/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
-0.8683 |
0.0000 |
-0.4741 |
|
0.0000 |
-0.8683 |
-0.4741 |
| B2 |
0.8683 |
0.0000 |
-0.4741 |
|
0.0000 |
0.8683 |
-0.4741 |
| B3 |
0.0000 |
1.4459 |
0.4115 |
|
1.4459 |
0.0000 |
0.4115 |
| B4 |
0.0000 |
-1.4459 |
0.4115 |
|
-1.4459 |
0.0000 |
0.4115 |
| H5 |
-1.3684 |
0.0000 |
-1.5383 |
|
0.0000 |
-1.3684 |
-1.5383 |
| H6 |
1.3684 |
0.0000 |
-1.5383 |
|
0.0000 |
1.3684 |
-1.5383 |
| H7 |
-1.3249 |
0.9265 |
0.2246 |
|
0.9265 |
-1.3249 |
0.2246 |
| H8 |
-1.3249 |
-0.9265 |
0.2246 |
|
-0.9265 |
-1.3249 |
0.2246 |
| H9 |
1.3249 |
-0.9265 |
0.2246 |
|
-0.9265 |
1.3249 |
0.2246 |
| H10 |
1.3249 |
0.9265 |
0.2246 |
|
0.9265 |
1.3249 |
0.2246 |
| H11 |
0.0000 |
1.4556 |
1.5945 |
|
1.4556 |
0.0000 |
1.5945 |
| H12 |
0.0000 |
2.4587 |
-0.1924 |
|
2.4587 |
0.0000 |
-0.1924 |
| H13 |
0.0000 |
-1.4556 |
1.5945 |
|
-1.4556 |
0.0000 |
1.5945 |
| H14 |
0.0000 |
-2.4587 |
-0.1924 |
|
-2.4587 |
0.0000 |
-0.1924 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
| 1.7366 |
1.9050 |
1.9050 |
1.1759 |
2.4770 |
1.2470 |
1.2470 |
2.4813 |
2.4813 |
2.6743 |
2.6227 |
2.6743 |
2.6227 |
| B2 |
1.7366 |
| 1.9050 |
1.9050 |
2.4770 |
1.1759 |
2.4813 |
2.4813 |
1.2470 |
1.2470 |
2.6743 |
2.6227 |
2.6743 |
2.6227 |
| B3 |
1.9050 |
1.9050 |
| 2.8918 |
2.7866 |
2.7866 |
1.4353 |
2.7238 |
2.7238 |
1.4353 |
1.1831 |
1.1791 |
3.1334 |
3.9510 |
| B4 |
1.9050 |
1.9050 |
2.8918 |
| 2.7866 |
2.7866 |
2.7238 |
1.4353 |
1.4353 |
2.7238 |
3.1334 |
3.9510 |
1.1831 |
1.1791 |
| H5 |
1.1759 |
2.4770 |
2.7866 |
2.7866 |
| 2.7367 |
1.9921 |
1.9921 |
3.3497 |
3.3497 |
3.7156 |
3.1191 |
3.7156 |
3.1191 |
| H6 |
2.4770 |
1.1759 |
2.7866 |
2.7866 |
2.7367 |
| 3.3497 |
3.3497 |
1.9921 |
1.9921 |
3.7156 |
3.1191 |
3.7156 |
3.1191 |
| H7 |
1.2470 |
2.4813 |
1.4353 |
2.7238 |
1.9921 |
3.3497 |
| 1.8531 |
3.2335 |
2.6498 |
1.9779 |
2.0680 |
3.0507 |
3.6591 |
| H8 |
1.2470 |
2.4813 |
2.7238 |
1.4353 |
1.9921 |
3.3497 |
1.8531 |
| 2.6498 |
3.2335 |
3.0507 |
3.6591 |
1.9779 |
2.0680 |
| H9 |
2.4813 |
1.2470 |
2.7238 |
1.4353 |
3.3497 |
1.9921 |
3.2335 |
2.6498 |
| 1.8531 |
3.0507 |
3.6591 |
1.9779 |
2.0680 |
| H10 |
2.4813 |
1.2470 |
1.4353 |
2.7238 |
3.3497 |
1.9921 |
2.6498 |
3.2335 |
1.8531 |
| 1.9779 |
2.0680 |
3.0507 |
3.6591 |
| H11 |
2.6743 |
2.6743 |
1.1831 |
3.1334 |
3.7156 |
3.7156 |
1.9779 |
3.0507 |
3.0507 |
1.9779 |
| 2.0492 |
2.9111 |
4.3028 |
| H12 |
2.6227 |
2.6227 |
1.1791 |
3.9510 |
3.1191 |
3.1191 |
2.0680 |
3.6591 |
3.6591 |
2.0680 |
2.0492 |
| 4.3028 |
4.9173 |
| H13 |
2.6743 |
2.6743 |
3.1334 |
1.1831 |
3.7156 |
3.7156 |
3.0507 |
1.9779 |
1.9779 |
3.0507 |
2.9111 |
4.3028 |
| 2.0492 |
| H14 |
2.6227 |
2.6227 |
3.9510 |
1.1791 |
3.1191 |
3.1191 |
3.6591 |
2.0680 |
2.0680 |
3.6591 |
4.3028 |
4.9173 |
2.0492 |
|
Maximum atom distance is 4.9173Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
B3 |
62.882 |
|
B1 |
B2 |
B4 |
62.882 |
|
B1 |
B3 |
B2 |
54.235 |
|
B1 |
B4 |
B2 |
54.235 |
|
B2 |
B1 |
B3 |
62.882 |
|
B2 |
B1 |
B4 |
62.882 |
|
B3 |
B1 |
B4 |
98.757 |
|
B3 |
B2 |
B4 |
98.757 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
H6 |
115.167 |
|
B1 |
B2 |
H9 |
111.479 |
|
B1 |
B2 |
H10 |
111.479 |
|
B1 |
B3 |
H7 |
40.891 |
|
B1 |
B3 |
H10 |
94.909 |
|
B1 |
B3 |
H11 |
118.102 |
|
B1 |
B3 |
H12 |
114.448 |
|
B1 |
B4 |
H8 |
40.891 |
|
B1 |
B4 |
H9 |
94.909 |
|
B1 |
B4 |
H13 |
118.102 |
|
B1 |
B4 |
H14 |
114.448 |
|
B1 |
H7 |
B3 |
90.219 |
|
B1 |
H8 |
B4 |
90.219 |
|
B2 |
B1 |
H5 |
115.167 |
|
B2 |
B1 |
H7 |
111.479 |
|
B2 |
B1 |
H8 |
111.479 |
|
B2 |
B3 |
H7 |
94.909 |
|
B2 |
B3 |
H10 |
40.891 |
|
B2 |
B3 |
H11 |
118.102 |
|
B2 |
B3 |
H12 |
114.448 |
|
B2 |
B4 |
H8 |
94.909 |
|
B2 |
B4 |
H9 |
40.891 |
|
B2 |
B4 |
H13 |
118.102 |
|
B2 |
B4 |
H14 |
114.448 |
|
B2 |
H9 |
B4 |
90.219 |
|
B2 |
H10 |
B3 |
90.219 |
|
B3 |
B1 |
H5 |
127.922 |
|
B3 |
B1 |
H7 |
48.890 |
|
B3 |
B1 |
H8 |
118.060 |
|
B3 |
B2 |
H6 |
127.922 |
|
B3 |
B2 |
H9 |
118.060 |
|
B3 |
B2 |
H10 |
48.890 |
|
B4 |
B1 |
H5 |
127.922 |
|
B4 |
B1 |
H7 |
118.060 |
|
B4 |
B1 |
H8 |
48.890 |
|
B4 |
B2 |
H6 |
127.922 |
|
B4 |
B2 |
H9 |
48.890 |
|
B4 |
B2 |
H10 |
118.060 |
|
H5 |
B1 |
H7 |
110.572 |
|
H5 |
B1 |
H8 |
110.572 |
|
H6 |
B2 |
H9 |
110.572 |
|
H6 |
B2 |
H10 |
110.572 |
|
H7 |
B1 |
H8 |
95.973 |
|
H7 |
B3 |
H10 |
134.765 |
|
H7 |
B3 |
H11 |
97.652 |
|
H7 |
B3 |
H12 |
104.130 |
|
H8 |
B4 |
H9 |
134.765 |
|
H8 |
B4 |
H13 |
97.652 |
|
H8 |
B4 |
H14 |
104.130 |
|
H9 |
B2 |
H10 |
95.973 |
|
H9 |
B4 |
H13 |
97.652 |
|
H9 |
B4 |
H14 |
104.130 |
|
H10 |
B3 |
H11 |
97.652 |
|
H10 |
B3 |
H12 |
104.130 |
|
H11 |
B3 |
H12 |
120.338 |
|
H13 |
B4 |
H14 |
120.338 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.