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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 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
B3LYP/aug-cc-pVQZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
-0.8582 |
0.0000 |
-0.4600 |
|
0.0000 |
-0.8582 |
-0.4600 |
B2 |
0.8582 |
0.0000 |
-0.4600 |
|
0.0000 |
0.8582 |
-0.4600 |
B3 |
0.0000 |
1.4088 |
0.3876 |
|
1.4088 |
0.0000 |
0.3876 |
B4 |
0.0000 |
-1.4088 |
0.3876 |
|
-1.4088 |
0.0000 |
0.3876 |
H5 |
-1.3703 |
0.0000 |
-1.5224 |
|
0.0000 |
-1.3703 |
-1.5224 |
H6 |
1.3703 |
0.0000 |
-1.5224 |
|
0.0000 |
1.3703 |
-1.5224 |
H7 |
-1.3144 |
0.9167 |
0.2644 |
|
0.9167 |
-1.3144 |
0.2644 |
H8 |
-1.3144 |
-0.9167 |
0.2644 |
|
-0.9167 |
-1.3144 |
0.2644 |
H9 |
1.3144 |
-0.9167 |
0.2644 |
|
-0.9167 |
1.3144 |
0.2644 |
H10 |
1.3144 |
0.9167 |
0.2644 |
|
0.9167 |
1.3144 |
0.2644 |
H11 |
0.0000 |
1.4526 |
1.5768 |
|
1.4526 |
0.0000 |
1.5768 |
H12 |
0.0000 |
2.4252 |
-0.2211 |
|
2.4252 |
0.0000 |
-0.2211 |
H13 |
0.0000 |
-1.4526 |
1.5768 |
|
-1.4526 |
0.0000 |
1.5768 |
H14 |
0.0000 |
-2.4252 |
-0.2211 |
|
-2.4252 |
0.0000 |
-0.2211 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
| 1.7164 |
1.8546 |
1.8546 |
1.1795 |
2.4688 |
1.2543 |
1.2543 |
2.4668 |
2.4668 |
2.6448 |
2.5836 |
2.6448 |
2.5836 |
B2 |
1.7164 |
| 1.8546 |
1.8546 |
2.4688 |
1.1795 |
2.4668 |
2.4668 |
1.2543 |
1.2543 |
2.6448 |
2.5836 |
2.6448 |
2.5836 |
B3 |
1.8546 |
1.8546 |
| 2.8176 |
2.7406 |
2.7406 |
1.4089 |
2.6741 |
2.6741 |
1.4089 |
1.1900 |
1.1847 |
3.0987 |
3.8820 |
B4 |
1.8546 |
1.8546 |
2.8176 |
| 2.7406 |
2.7406 |
2.6741 |
1.4089 |
1.4089 |
2.6741 |
3.0987 |
3.8820 |
1.1900 |
1.1847 |
H5 |
1.1795 |
2.4688 |
2.7406 |
2.7406 |
| 2.7407 |
2.0090 |
2.0090 |
3.3527 |
3.3527 |
3.6869 |
3.0745 |
3.6869 |
3.0745 |
H6 |
2.4688 |
1.1795 |
2.7406 |
2.7406 |
2.7407 |
| 3.3527 |
3.3527 |
2.0090 |
2.0090 |
3.6869 |
3.0745 |
3.6869 |
3.0745 |
H7 |
1.2543 |
2.4668 |
1.4089 |
2.6741 |
2.0090 |
3.3527 |
| 1.8334 |
3.2050 |
2.6288 |
1.9332 |
2.0588 |
3.0106 |
3.6237 |
H8 |
1.2543 |
2.4668 |
2.6741 |
1.4089 |
2.0090 |
3.3527 |
1.8334 |
| 2.6288 |
3.2050 |
3.0106 |
3.6237 |
1.9332 |
2.0588 |
H9 |
2.4668 |
1.2543 |
2.6741 |
1.4089 |
3.3527 |
2.0090 |
3.2050 |
2.6288 |
| 1.8334 |
3.0106 |
3.6237 |
1.9332 |
2.0588 |
H10 |
2.4668 |
1.2543 |
1.4089 |
2.6741 |
3.3527 |
2.0090 |
2.6288 |
3.2050 |
1.8334 |
| 1.9332 |
2.0588 |
3.0106 |
3.6237 |
H11 |
2.6448 |
2.6448 |
1.1900 |
3.0987 |
3.6869 |
3.6869 |
1.9332 |
3.0106 |
3.0106 |
1.9332 |
| 2.0441 |
2.9053 |
4.2743 |
H12 |
2.5836 |
2.5836 |
1.1847 |
3.8820 |
3.0745 |
3.0745 |
2.0588 |
3.6237 |
3.6237 |
2.0588 |
2.0441 |
| 4.2743 |
4.8503 |
H13 |
2.6448 |
2.6448 |
3.0987 |
1.1900 |
3.6869 |
3.6869 |
3.0106 |
1.9332 |
1.9332 |
3.0106 |
2.9053 |
4.2743 |
| 2.0441 |
H14 |
2.5836 |
2.5836 |
3.8820 |
1.1847 |
3.0745 |
3.0745 |
3.6237 |
2.0588 |
2.0588 |
3.6237 |
4.2743 |
4.8503 |
2.0441 |
|
Maximum atom distance is 4.8503Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
B3 |
62.436 |
|
B1 |
B2 |
B4 |
62.436 |
B1 |
B3 |
B2 |
55.127 |
|
B1 |
B4 |
B2 |
55.127 |
B2 |
B1 |
B3 |
62.436 |
|
B2 |
B1 |
B4 |
62.436 |
B3 |
B1 |
B4 |
98.862 |
|
B3 |
B2 |
B4 |
98.862 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
H6 |
115.735 |
|
B1 |
B2 |
H9 |
111.328 |
B1 |
B2 |
H10 |
111.328 |
|
B1 |
B3 |
H7 |
42.525 |
B1 |
B3 |
H10 |
97.263 |
|
B1 |
B3 |
H11 |
118.990 |
B1 |
B3 |
H12 |
114.637 |
|
B1 |
B4 |
H8 |
42.525 |
B1 |
B4 |
H9 |
97.263 |
|
B1 |
B4 |
H13 |
118.990 |
B1 |
B4 |
H14 |
114.637 |
|
B1 |
H7 |
B3 |
88.078 |
B1 |
H8 |
B4 |
88.078 |
|
B2 |
B1 |
H5 |
115.735 |
B2 |
B1 |
H7 |
111.328 |
|
B2 |
B1 |
H8 |
111.328 |
B2 |
B3 |
H7 |
97.263 |
|
B2 |
B3 |
H10 |
42.525 |
B2 |
B3 |
H11 |
118.990 |
|
B2 |
B3 |
H12 |
114.637 |
B2 |
B4 |
H8 |
97.263 |
|
B2 |
B4 |
H9 |
42.525 |
B2 |
B4 |
H13 |
118.990 |
|
B2 |
B4 |
H14 |
114.637 |
B2 |
H9 |
B4 |
88.078 |
|
B2 |
H10 |
B3 |
88.078 |
B3 |
B1 |
H5 |
127.777 |
|
B3 |
B1 |
H7 |
49.397 |
B3 |
B1 |
H8 |
117.360 |
|
B3 |
B2 |
H6 |
127.777 |
B3 |
B2 |
H9 |
117.360 |
|
B3 |
B2 |
H10 |
49.397 |
B4 |
B1 |
H5 |
127.777 |
|
B4 |
B1 |
H7 |
117.360 |
B4 |
B1 |
H8 |
49.397 |
|
B4 |
B2 |
H6 |
127.777 |
B4 |
B2 |
H9 |
49.397 |
|
B4 |
B2 |
H10 |
117.360 |
H5 |
B1 |
H7 |
111.241 |
|
H5 |
B1 |
H8 |
111.241 |
H6 |
B2 |
H9 |
111.241 |
|
H6 |
B2 |
H10 |
111.241 |
H7 |
B1 |
H8 |
93.922 |
|
H7 |
B3 |
H10 |
137.793 |
H7 |
B3 |
H11 |
95.754 |
|
H7 |
B3 |
H12 |
104.757 |
H8 |
B4 |
H9 |
137.793 |
|
H8 |
B4 |
H13 |
95.754 |
H8 |
B4 |
H14 |
104.757 |
|
H9 |
B2 |
H10 |
93.922 |
H9 |
B4 |
H13 |
95.754 |
|
H9 |
B4 |
H14 |
104.757 |
H10 |
B3 |
H11 |
95.754 |
|
H10 |
B3 |
H12 |
104.757 |
H11 |
B3 |
H12 |
118.808 |
|
H13 |
B4 |
H14 |
118.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.