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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
mPW1PW91/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
-0.8556 |
0.0000 |
-0.4612 |
|
0.0000 |
-0.8556 |
-0.4612 |
B2 |
0.8556 |
0.0000 |
-0.4612 |
|
0.0000 |
0.8556 |
-0.4612 |
B3 |
0.0000 |
1.3906 |
0.3844 |
|
1.3906 |
0.0000 |
0.3844 |
B4 |
0.0000 |
-1.3906 |
0.3844 |
|
-1.3906 |
0.0000 |
0.3844 |
H5 |
-1.3680 |
0.0000 |
-1.5265 |
|
0.0000 |
-1.3680 |
-1.5265 |
H6 |
1.3680 |
0.0000 |
-1.5265 |
|
0.0000 |
1.3680 |
-1.5265 |
H7 |
-1.3194 |
0.9122 |
0.2719 |
|
0.9122 |
-1.3194 |
0.2719 |
H8 |
-1.3194 |
-0.9122 |
0.2719 |
|
-0.9122 |
-1.3194 |
0.2719 |
H9 |
1.3194 |
-0.9122 |
0.2719 |
|
-0.9122 |
1.3194 |
0.2719 |
H10 |
1.3194 |
0.9122 |
0.2719 |
|
0.9122 |
1.3194 |
0.2719 |
H11 |
0.0000 |
1.4230 |
1.5785 |
|
1.4230 |
0.0000 |
1.5785 |
H12 |
0.0000 |
2.4188 |
-0.2117 |
|
2.4188 |
0.0000 |
-0.2117 |
H13 |
0.0000 |
-1.4230 |
1.5785 |
|
-1.4230 |
0.0000 |
1.5785 |
H14 |
0.0000 |
-2.4188 |
-0.2117 |
|
-2.4188 |
0.0000 |
-0.2117 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
| 1.7113 |
1.8387 |
1.8387 |
1.1822 |
2.4656 |
1.2588 |
1.2588 |
2.4698 |
2.4698 |
2.6300 |
2.5778 |
2.6300 |
2.5778 |
B2 |
1.7113 |
| 1.8387 |
1.8387 |
2.4656 |
1.1822 |
2.4698 |
2.4698 |
1.2588 |
1.2588 |
2.6300 |
2.5778 |
2.6300 |
2.5778 |
B3 |
1.8387 |
1.8387 |
| 2.7812 |
2.7307 |
2.7307 |
1.4079 |
2.6564 |
2.6564 |
1.4079 |
1.1946 |
1.1885 |
3.0565 |
3.8558 |
B4 |
1.8387 |
1.8387 |
2.7812 |
| 2.7307 |
2.7307 |
2.6564 |
1.4079 |
1.4079 |
2.6564 |
3.0565 |
3.8558 |
1.1946 |
1.1885 |
H5 |
1.1822 |
2.4656 |
2.7307 |
2.7307 |
| 2.7359 |
2.0171 |
2.0171 |
3.3598 |
3.3598 |
3.6793 |
3.0742 |
3.6793 |
3.0742 |
H6 |
2.4656 |
1.1822 |
2.7307 |
2.7307 |
2.7359 |
| 3.3598 |
3.3598 |
2.0171 |
2.0171 |
3.6793 |
3.0742 |
3.6793 |
3.0742 |
H7 |
1.2588 |
2.4698 |
1.4079 |
2.6564 |
2.0171 |
3.3598 |
| 1.8244 |
3.2080 |
2.6388 |
1.9258 |
2.0602 |
2.9834 |
3.6153 |
H8 |
1.2588 |
2.4698 |
2.6564 |
1.4079 |
2.0171 |
3.3598 |
1.8244 |
| 2.6388 |
3.2080 |
2.9834 |
3.6153 |
1.9258 |
2.0602 |
H9 |
2.4698 |
1.2588 |
2.6564 |
1.4079 |
3.3598 |
2.0171 |
3.2080 |
2.6388 |
| 1.8244 |
2.9834 |
3.6153 |
1.9258 |
2.0602 |
H10 |
2.4698 |
1.2588 |
1.4079 |
2.6564 |
3.3598 |
2.0171 |
2.6388 |
3.2080 |
1.8244 |
| 1.9258 |
2.0602 |
2.9834 |
3.6153 |
H11 |
2.6300 |
2.6300 |
1.1946 |
3.0565 |
3.6793 |
3.6793 |
1.9258 |
2.9834 |
2.9834 |
1.9258 |
| 2.0485 |
2.8459 |
4.2384 |
H12 |
2.5778 |
2.5778 |
1.1885 |
3.8558 |
3.0742 |
3.0742 |
2.0602 |
3.6153 |
3.6153 |
2.0602 |
2.0485 |
| 4.2384 |
4.8377 |
H13 |
2.6300 |
2.6300 |
3.0565 |
1.1946 |
3.6793 |
3.6793 |
2.9834 |
1.9258 |
1.9258 |
2.9834 |
2.8459 |
4.2384 |
| 2.0485 |
H14 |
2.5778 |
2.5778 |
3.8558 |
1.1885 |
3.0742 |
3.0742 |
3.6153 |
2.0602 |
2.0602 |
3.6153 |
4.2384 |
4.8377 |
2.0485 |
|
Maximum atom distance is 4.8377Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
B3 |
62.267 |
|
B1 |
B2 |
B4 |
62.267 |
B1 |
B3 |
B2 |
55.466 |
|
B1 |
B4 |
B2 |
55.466 |
B2 |
B1 |
B3 |
62.267 |
|
B2 |
B1 |
B4 |
62.267 |
B3 |
B1 |
B4 |
98.278 |
|
B3 |
B2 |
B4 |
98.278 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
H6 |
115.682 |
|
B1 |
B2 |
H9 |
111.618 |
B1 |
B2 |
H10 |
111.618 |
|
B1 |
B3 |
H7 |
43.131 |
B1 |
B3 |
H10 |
98.185 |
|
B1 |
B3 |
H11 |
118.697 |
B1 |
B3 |
H12 |
115.069 |
|
B1 |
B4 |
H8 |
43.131 |
B1 |
B4 |
H9 |
98.185 |
|
B1 |
B4 |
H13 |
118.697 |
B1 |
B4 |
H14 |
115.069 |
|
B1 |
H7 |
B3 |
86.991 |
B1 |
H8 |
B4 |
86.991 |
|
B2 |
B1 |
H5 |
115.682 |
B2 |
B1 |
H7 |
111.618 |
|
B2 |
B1 |
H8 |
111.618 |
B2 |
B3 |
H7 |
98.185 |
|
B2 |
B3 |
H10 |
43.131 |
B2 |
B3 |
H11 |
118.697 |
|
B2 |
B3 |
H12 |
115.069 |
B2 |
B4 |
H8 |
98.185 |
|
B2 |
B4 |
H9 |
43.131 |
B2 |
B4 |
H13 |
118.697 |
|
B2 |
B4 |
H14 |
115.069 |
B2 |
H9 |
B4 |
86.991 |
|
B2 |
H10 |
B3 |
86.991 |
B3 |
B1 |
H5 |
128.031 |
|
B3 |
B1 |
H7 |
49.878 |
B3 |
B1 |
H8 |
116.854 |
|
B3 |
B2 |
H6 |
128.031 |
B3 |
B2 |
H9 |
116.854 |
|
B3 |
B2 |
H10 |
49.878 |
B4 |
B1 |
H5 |
128.031 |
|
B4 |
B1 |
H7 |
116.854 |
B4 |
B1 |
H8 |
49.878 |
|
B4 |
B2 |
H6 |
128.031 |
B4 |
B2 |
H9 |
49.878 |
|
B4 |
B2 |
H10 |
116.854 |
H5 |
B1 |
H7 |
111.417 |
|
H5 |
B1 |
H8 |
111.417 |
H6 |
B2 |
H9 |
111.417 |
|
H6 |
B2 |
H10 |
111.417 |
H7 |
B1 |
H8 |
92.883 |
|
H7 |
B3 |
H10 |
139.142 |
H7 |
B3 |
H11 |
95.110 |
|
H7 |
B3 |
H12 |
104.709 |
H8 |
B4 |
H9 |
139.142 |
|
H8 |
B4 |
H13 |
95.110 |
H8 |
B4 |
H14 |
104.709 |
|
H9 |
B2 |
H10 |
92.883 |
H9 |
B4 |
H13 |
95.110 |
|
H9 |
B4 |
H14 |
104.709 |
H10 |
B3 |
H11 |
95.110 |
|
H10 |
B3 |
H12 |
104.709 |
H11 |
B3 |
H12 |
118.546 |
|
H13 |
B4 |
H14 |
118.546 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.