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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
QCISD(T)/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
-0.8652 |
0.0000 |
-0.4715 |
|
0.0000 |
-0.8652 |
-0.4715 |
| B2 |
0.8652 |
0.0000 |
-0.4715 |
|
0.0000 |
0.8652 |
-0.4715 |
| B3 |
0.0000 |
1.3954 |
0.3977 |
|
1.3954 |
0.0000 |
0.3977 |
| B4 |
0.0000 |
-1.3954 |
0.3977 |
|
-1.3954 |
0.0000 |
0.3977 |
| H5 |
-1.3642 |
0.0000 |
-1.5441 |
|
0.0000 |
-1.3642 |
-1.5441 |
| H6 |
1.3642 |
0.0000 |
-1.5441 |
|
0.0000 |
1.3642 |
-1.5441 |
| H7 |
-1.3246 |
0.9164 |
0.2545 |
|
0.9164 |
-1.3246 |
0.2545 |
| H8 |
-1.3246 |
-0.9164 |
0.2545 |
|
-0.9164 |
-1.3246 |
0.2545 |
| H9 |
1.3246 |
-0.9164 |
0.2545 |
|
-0.9164 |
1.3246 |
0.2545 |
| H10 |
1.3246 |
0.9164 |
0.2545 |
|
0.9164 |
1.3246 |
0.2545 |
| H11 |
0.0000 |
1.3912 |
1.5927 |
|
1.3912 |
0.0000 |
1.5927 |
| H12 |
0.0000 |
2.4305 |
-0.1885 |
|
2.4305 |
0.0000 |
-0.1885 |
| H13 |
0.0000 |
-1.3912 |
1.5927 |
|
-1.3912 |
0.0000 |
1.5927 |
| H14 |
0.0000 |
-2.4305 |
-0.1885 |
|
-2.4305 |
0.0000 |
-0.1885 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
| 1.7303 |
1.8577 |
1.8577 |
1.1830 |
2.4739 |
1.2562 |
1.2562 |
2.4824 |
2.4824 |
2.6353 |
2.5954 |
2.6353 |
2.5954 |
| B2 |
1.7303 |
| 1.8577 |
1.8577 |
2.4739 |
1.1830 |
2.4824 |
2.4824 |
1.2562 |
1.2562 |
2.6353 |
2.5954 |
2.6353 |
2.5954 |
| B3 |
1.8577 |
1.8577 |
| 2.7908 |
2.7529 |
2.7529 |
1.4158 |
2.6683 |
2.6683 |
1.4158 |
1.1950 |
1.1896 |
3.0320 |
3.8706 |
| B4 |
1.8577 |
1.8577 |
2.7908 |
| 2.7529 |
2.7529 |
2.6683 |
1.4158 |
1.4158 |
2.6683 |
3.0320 |
3.8706 |
1.1950 |
1.1896 |
| H5 |
1.1830 |
2.4739 |
2.7529 |
2.7529 |
| 2.7283 |
2.0190 |
2.0190 |
3.3622 |
3.3622 |
3.6927 |
3.0994 |
3.6927 |
3.0994 |
| H6 |
2.4739 |
1.1830 |
2.7529 |
2.7529 |
2.7283 |
| 3.3622 |
3.3622 |
2.0190 |
2.0190 |
3.6927 |
3.0994 |
3.6927 |
3.0994 |
| H7 |
1.2562 |
2.4824 |
1.4158 |
2.6683 |
2.0190 |
3.3622 |
| 1.8329 |
3.2215 |
2.6493 |
1.9418 |
2.0600 |
2.9783 |
3.6267 |
| H8 |
1.2562 |
2.4824 |
2.6683 |
1.4158 |
2.0190 |
3.3622 |
1.8329 |
| 2.6493 |
3.2215 |
2.9783 |
3.6267 |
1.9418 |
2.0600 |
| H9 |
2.4824 |
1.2562 |
2.6683 |
1.4158 |
3.3622 |
2.0190 |
3.2215 |
2.6493 |
| 1.8329 |
2.9783 |
3.6267 |
1.9418 |
2.0600 |
| H10 |
2.4824 |
1.2562 |
1.4158 |
2.6683 |
3.3622 |
2.0190 |
2.6493 |
3.2215 |
1.8329 |
| 1.9418 |
2.0600 |
2.9783 |
3.6267 |
| H11 |
2.6353 |
2.6353 |
1.1950 |
3.0320 |
3.6927 |
3.6927 |
1.9418 |
2.9783 |
2.9783 |
1.9418 |
| 2.0622 |
2.7824 |
4.2164 |
| H12 |
2.5954 |
2.5954 |
1.1896 |
3.8706 |
3.0994 |
3.0994 |
2.0600 |
3.6267 |
3.6267 |
2.0600 |
2.0622 |
| 4.2164 |
4.8611 |
| H13 |
2.6353 |
2.6353 |
3.0320 |
1.1950 |
3.6927 |
3.6927 |
2.9783 |
1.9418 |
1.9418 |
2.9783 |
2.7824 |
4.2164 |
| 2.0622 |
| H14 |
2.5954 |
2.5954 |
3.8706 |
1.1896 |
3.0994 |
3.0994 |
3.6267 |
2.0600 |
2.0600 |
3.6267 |
4.2164 |
4.8611 |
2.0622 |
|
Maximum atom distance is 4.8611Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
B3 |
62.244 |
|
B1 |
B2 |
B4 |
62.244 |
|
B1 |
B3 |
B2 |
55.512 |
|
B1 |
B4 |
B2 |
55.512 |
|
B2 |
B1 |
B3 |
62.244 |
|
B2 |
B1 |
B4 |
62.244 |
|
B3 |
B1 |
B4 |
97.376 |
|
B3 |
B2 |
B4 |
97.376 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
H6 |
114.950 |
|
B1 |
B2 |
H9 |
111.454 |
|
B1 |
B2 |
H10 |
111.454 |
|
B1 |
B3 |
H7 |
42.512 |
|
B1 |
B3 |
H10 |
97.717 |
|
B1 |
B3 |
H11 |
117.727 |
|
B1 |
B3 |
H12 |
115.026 |
|
B1 |
B4 |
H8 |
42.512 |
|
B1 |
B4 |
H9 |
97.717 |
|
B1 |
B4 |
H13 |
117.727 |
|
B1 |
B4 |
H14 |
115.026 |
|
B1 |
H7 |
B3 |
87.882 |
|
B1 |
H8 |
B4 |
87.882 |
|
B2 |
B1 |
H5 |
114.950 |
|
B2 |
B1 |
H7 |
111.454 |
|
B2 |
B1 |
H8 |
111.454 |
|
B2 |
B3 |
H7 |
97.717 |
|
B2 |
B3 |
H10 |
42.512 |
|
B2 |
B3 |
H11 |
117.727 |
|
B2 |
B3 |
H12 |
115.026 |
|
B2 |
B4 |
H8 |
97.717 |
|
B2 |
B4 |
H9 |
42.512 |
|
B2 |
B4 |
H13 |
117.727 |
|
B2 |
B4 |
H14 |
115.026 |
|
B2 |
H9 |
B4 |
87.882 |
|
B2 |
H10 |
B3 |
87.882 |
|
B3 |
B1 |
H5 |
128.366 |
|
B3 |
B1 |
H7 |
49.606 |
|
B3 |
B1 |
H8 |
116.607 |
|
B3 |
B2 |
H6 |
128.366 |
|
B3 |
B2 |
H9 |
116.607 |
|
B3 |
B2 |
H10 |
49.606 |
|
B4 |
B1 |
H5 |
128.366 |
|
B4 |
B1 |
H7 |
116.607 |
|
B4 |
B1 |
H8 |
49.606 |
|
B4 |
B2 |
H6 |
128.366 |
|
B4 |
B2 |
H9 |
49.606 |
|
B4 |
B2 |
H10 |
116.607 |
|
H5 |
B1 |
H7 |
111.699 |
|
H5 |
B1 |
H8 |
111.699 |
|
H6 |
B2 |
H9 |
111.699 |
|
H6 |
B2 |
H10 |
111.699 |
|
H7 |
B1 |
H8 |
93.691 |
|
H7 |
B3 |
H10 |
138.648 |
|
H7 |
B3 |
H11 |
95.737 |
|
H7 |
B3 |
H12 |
104.153 |
|
H8 |
B4 |
H9 |
138.648 |
|
H8 |
B4 |
H13 |
95.737 |
|
H8 |
B4 |
H14 |
104.153 |
|
H9 |
B2 |
H10 |
93.691 |
|
H9 |
B4 |
H13 |
95.737 |
|
H9 |
B4 |
H14 |
104.153 |
|
H10 |
B3 |
H11 |
95.737 |
|
H10 |
B3 |
H12 |
104.153 |
|
H11 |
B3 |
H12 |
119.725 |
|
H13 |
B4 |
H14 |
119.725 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.